Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/schnet_feat_avg_feats_no_mpnn_from_prc-auc/config.json --data_path /home/saxelrod/rgb_nfs/dsets/cov_2_cl/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/schnet_feat_avg_feats_no_mpnn_from_prc-auc/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/rgb_nfs/dsets/cov_2_cl/train_full.csv',
 'dataset_type': 'classification',
 'depth': 5,
 'device': device(type='cuda', index=1),
 'dropout': 0.4,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': True,
 'features_path': ['/home/saxelrod/chemprop_cov_2/features/schnet_feat_avg/train_prc-auc.npz'],
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 2200,
 'ffn_num_layers': 3,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 1,
 'grad_clip': None,
 'hidden_size': 2200,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'prc-auc',
 'metrics': ['prc-auc'],
 'minimize_score': False,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/schnet_feat_avg_feats_no_mpnn_from_prc-auc',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': ['/home/saxelrod/chemprop_cov_2/features/schnet_feat_avg/test_prc-auc.npz'],
 'separate_test_path': '/home/saxelrod/rgb_nfs/dsets/cov_2_cl/test_full.csv',
 'separate_val_features_path': ['/home/saxelrod/chemprop_cov_2/features/schnet_feat_avg/val_prc-auc.npz'],
 'separate_val_path': '/home/saxelrod/rgb_nfs/dsets/cov_2_cl/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': True,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.4, inplace=False)
    (1): Linear(in_features=300, out_features=2200, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.4, inplace=False)
    (4): Linear(in_features=2200, out_features=2200, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.4, inplace=False)
    (7): Linear(in_features=2200, out_features=1, bias=True)
  )
)
Number of parameters = 5,506,601
Moving model to cuda
Epoch 0
Validation prc-auc = 0.117958
Epoch 1
Validation prc-auc = 0.146415
Epoch 2
Validation prc-auc = 0.179549
Epoch 3
Validation prc-auc = 0.256997
Epoch 4
Loss = 2.7071e+00, PNorm = 52.2829, GNorm = 44.0428, lr_0 = 6.5000e-04
Validation prc-auc = 0.313130
Epoch 5
Validation prc-auc = 0.293286
Epoch 6
Validation prc-auc = 0.308571
Epoch 7
Validation prc-auc = 0.337586
Epoch 8
Validation prc-auc = 0.181600
Epoch 9
Loss = 2.5384e+00, PNorm = 52.4922, GNorm = 34.5596, lr_0 = 9.9743e-04
Validation prc-auc = 0.141917
Epoch 10
Validation prc-auc = 0.237371
Epoch 11
Validation prc-auc = 0.205587
Epoch 12
Validation prc-auc = 0.214039
Epoch 13
Validation prc-auc = 0.308252
Epoch 14
Loss = 1.6927e+00, PNorm = 52.7475, GNorm = 26.0134, lr_0 = 9.8890e-04
Validation prc-auc = 0.219262
Epoch 15
Validation prc-auc = 0.204490
Epoch 16
Validation prc-auc = 0.204533
Epoch 17
Validation prc-auc = 0.199561
Epoch 18
Validation prc-auc = 0.177081
Epoch 19
Loss = 1.0656e+00, PNorm = 52.9442, GNorm = 16.4165, lr_0 = 9.8045e-04
Validation prc-auc = 0.242490
Epoch 20
Validation prc-auc = 0.250656
Epoch 21
Validation prc-auc = 0.269253
Epoch 22
Validation prc-auc = 0.243980
Epoch 23
Validation prc-auc = 0.239617
Epoch 24
Loss = 6.7141e-01, PNorm = 53.0808, GNorm = 17.8227, lr_0 = 9.7207e-04
Validation prc-auc = 0.195361
Epoch 25
Validation prc-auc = 0.184366
Epoch 26
Validation prc-auc = 0.172942
Epoch 27
Validation prc-auc = 0.165828
Epoch 28
Validation prc-auc = 0.162054
Epoch 29
Loss = 1.5592e+00, PNorm = 53.1788, GNorm = 31.8365, lr_0 = 9.6376e-04
Validation prc-auc = 0.195667
Epoch 30
Validation prc-auc = 0.153454
Epoch 31
Validation prc-auc = 0.188103
Epoch 32
Validation prc-auc = 0.221669
Epoch 33
Validation prc-auc = 0.236682
Epoch 34
Loss = 7.0799e-01, PNorm = 53.2635, GNorm = 9.1116, lr_0 = 9.5552e-04
Validation prc-auc = 0.237144
Epoch 35
Validation prc-auc = 0.236982
Epoch 36
Validation prc-auc = 0.230097
Epoch 37
Validation prc-auc = 0.218317
Epoch 38
Validation prc-auc = 0.187744
Epoch 39
Loss = 5.1197e-01, PNorm = 53.3321, GNorm = 10.1847, lr_0 = 9.4735e-04
Validation prc-auc = 0.177845
Epoch 40
Validation prc-auc = 0.199341
Epoch 41
Validation prc-auc = 0.205681
Epoch 42
Validation prc-auc = 0.229946
Epoch 43
Validation prc-auc = 0.252416
Epoch 44
Loss = 4.8129e-01, PNorm = 53.3885, GNorm = 6.6994, lr_0 = 9.3925e-04
Validation prc-auc = 0.263497
Epoch 45
Validation prc-auc = 0.273206
Epoch 46
Validation prc-auc = 0.293269
Epoch 47
Validation prc-auc = 0.300587
Epoch 48
Validation prc-auc = 0.293470
Epoch 49
Loss = 4.9872e-01, PNorm = 53.4365, GNorm = 4.9310, lr_0 = 9.3122e-04
Validation prc-auc = 0.305967
Epoch 50
Validation prc-auc = 0.279073
Epoch 51
Validation prc-auc = 0.253756
Epoch 52
Validation prc-auc = 0.238884
Epoch 53
Validation prc-auc = 0.236754
Epoch 54
Loss = 4.7014e-01, PNorm = 53.4809, GNorm = 6.1039, lr_0 = 9.2326e-04
Validation prc-auc = 0.226290
Epoch 55
Validation prc-auc = 0.214511
Epoch 56
Validation prc-auc = 0.191422
Epoch 57
Validation prc-auc = 0.184880
Epoch 58
Validation prc-auc = 0.201556
Epoch 59
Loss = 4.0526e-01, PNorm = 53.5261, GNorm = 6.9433, lr_0 = 9.1537e-04
Validation prc-auc = 0.200045
Epoch 60
Validation prc-auc = 0.193058
Epoch 61
Validation prc-auc = 0.188918
Epoch 62
Validation prc-auc = 0.197801
Epoch 63
Validation prc-auc = 0.198457
Epoch 64
Loss = 4.0589e-01, PNorm = 53.5717, GNorm = 6.8160, lr_0 = 9.0754e-04
Validation prc-auc = 0.222298
Epoch 65
Validation prc-auc = 0.195771
Epoch 66
Validation prc-auc = 0.181883
Epoch 67
Validation prc-auc = 0.212772
Epoch 68
Validation prc-auc = 0.226654
Epoch 69
Loss = 4.7192e-01, PNorm = 53.6169, GNorm = 7.4110, lr_0 = 8.9978e-04
Validation prc-auc = 0.228900
Epoch 70
Validation prc-auc = 0.240418
Epoch 71
Validation prc-auc = 0.266370
Epoch 72
Validation prc-auc = 0.287460
Epoch 73
Validation prc-auc = 0.271696
Epoch 74
Loss = 5.4798e-01, PNorm = 53.6661, GNorm = 5.7231, lr_0 = 8.9209e-04
Validation prc-auc = 0.232405
Epoch 75
Validation prc-auc = 0.258497
Epoch 76
Validation prc-auc = 0.274793
Epoch 77
Validation prc-auc = 0.264297
Epoch 78
Validation prc-auc = 0.256298
Epoch 79
Loss = 4.1088e-01, PNorm = 53.7112, GNorm = 5.2557, lr_0 = 8.8447e-04
Validation prc-auc = 0.236735
Epoch 80
Validation prc-auc = 0.226166
Epoch 81
Validation prc-auc = 0.224438
Epoch 82
Validation prc-auc = 0.218880
Epoch 83
Validation prc-auc = 0.217354
Epoch 84
Loss = 3.8801e-01, PNorm = 53.7519, GNorm = 4.7708, lr_0 = 8.7691e-04
Validation prc-auc = 0.215998
Epoch 85
Validation prc-auc = 0.217574
Epoch 86
Validation prc-auc = 0.216722
Epoch 87
Validation prc-auc = 0.222494
Epoch 88
Validation prc-auc = 0.248430
Epoch 89
Loss = 3.7782e-01, PNorm = 53.7909, GNorm = 4.7407, lr_0 = 8.6941e-04
Validation prc-auc = 0.242241
Epoch 90
Validation prc-auc = 0.218424
Epoch 91
Validation prc-auc = 0.208717
Epoch 92
Validation prc-auc = 0.220571
Epoch 93
Validation prc-auc = 0.213581
Epoch 94
Loss = 3.9752e-01, PNorm = 53.8334, GNorm = 3.8233, lr_0 = 8.6198e-04
Validation prc-auc = 0.210817
Epoch 95
Validation prc-auc = 0.208643
Epoch 96
Validation prc-auc = 0.211828
Epoch 97
Validation prc-auc = 0.215545
Epoch 98
Validation prc-auc = 0.209112
Epoch 99
Loss = 4.7758e-01, PNorm = 53.8779, GNorm = 5.1395, lr_0 = 8.5461e-04
Validation prc-auc = 0.197035
Epoch 100
Validation prc-auc = 0.180364
Epoch 101
Validation prc-auc = 0.186234
Epoch 102
Validation prc-auc = 0.194456
Epoch 103
Validation prc-auc = 0.197940
Epoch 104
Loss = 3.5843e-01, PNorm = 53.9197, GNorm = 5.2576, lr_0 = 8.4730e-04
Validation prc-auc = 0.206273
Epoch 105
Validation prc-auc = 0.206829
Epoch 106
Validation prc-auc = 0.203340
Epoch 107
Validation prc-auc = 0.197405
Epoch 108
Validation prc-auc = 0.159160
Epoch 109
Loss = 4.0866e-01, PNorm = 53.9604, GNorm = 7.1760, lr_0 = 8.4006e-04
Validation prc-auc = 0.187318
Epoch 110
Validation prc-auc = 0.189812
Epoch 111
Validation prc-auc = 0.188497
Epoch 112
Validation prc-auc = 0.193611
Epoch 113
Validation prc-auc = 0.181524
Epoch 114
Loss = 3.5509e-01, PNorm = 54.0022, GNorm = 4.2265, lr_0 = 8.3288e-04
Validation prc-auc = 0.169317
Epoch 115
Validation prc-auc = 0.191176
Epoch 116
Validation prc-auc = 0.191772
Epoch 117
Validation prc-auc = 0.203292
Epoch 118
Validation prc-auc = 0.205981
Epoch 119
Loss = 3.2486e-01, PNorm = 54.0442, GNorm = 4.3983, lr_0 = 8.2576e-04
Validation prc-auc = 0.203631
Epoch 120
Validation prc-auc = 0.200282
Epoch 121
Validation prc-auc = 0.202392
Epoch 122
Validation prc-auc = 0.216313
Epoch 123
Validation prc-auc = 0.224791
Epoch 124
Loss = 2.9072e-01, PNorm = 54.0849, GNorm = 3.6236, lr_0 = 8.1870e-04
Validation prc-auc = 0.224392
Epoch 125
Validation prc-auc = 0.224210
Epoch 126
Validation prc-auc = 0.217496
Epoch 127
Validation prc-auc = 0.203950
Epoch 128
Validation prc-auc = 0.206813
Epoch 129
Loss = 4.4933e-01, PNorm = 54.1292, GNorm = 5.5091, lr_0 = 8.1170e-04
Validation prc-auc = 0.207133
Epoch 130
Validation prc-auc = 0.206687
Epoch 131
Validation prc-auc = 0.217508
Epoch 132
Validation prc-auc = 0.232308
Epoch 133
Validation prc-auc = 0.212002
Epoch 134
Loss = 4.4001e-01, PNorm = 54.1783, GNorm = 6.7419, lr_0 = 8.0476e-04
Validation prc-auc = 0.209380
Epoch 135
Validation prc-auc = 0.199848
Epoch 136
Validation prc-auc = 0.209848
Epoch 137
Validation prc-auc = 0.215202
Epoch 138
Validation prc-auc = 0.208059
Epoch 139
Loss = 3.8033e-01, PNorm = 54.2324, GNorm = 6.0155, lr_0 = 7.9788e-04
Validation prc-auc = 0.199828
Epoch 140
Validation prc-auc = 0.183987
Epoch 141
Validation prc-auc = 0.178813
Epoch 142
Validation prc-auc = 0.171110
Epoch 143
Validation prc-auc = 0.161312
Epoch 144
Loss = 2.8678e-01, PNorm = 54.2812, GNorm = 4.2837, lr_0 = 7.9106e-04
Validation prc-auc = 0.161939
Epoch 145
Validation prc-auc = 0.155677
Epoch 146
Validation prc-auc = 0.161313
Epoch 147
Validation prc-auc = 0.162082
Epoch 148
Validation prc-auc = 0.180083
Epoch 149
Loss = 3.7088e-01, PNorm = 54.3266, GNorm = 4.5142, lr_0 = 7.8430e-04
Validation prc-auc = 0.200824
Epoch 150
Validation prc-auc = 0.214466
Epoch 151
Validation prc-auc = 0.213948
Epoch 152
Validation prc-auc = 0.211599
Epoch 153
Validation prc-auc = 0.192621
Epoch 154
Loss = 4.1681e-01, PNorm = 54.3651, GNorm = 4.0799, lr_0 = 7.7759e-04
Validation prc-auc = 0.181964
Epoch 155
Validation prc-auc = 0.178271
Epoch 156
Validation prc-auc = 0.174355
Epoch 157
Validation prc-auc = 0.167049
Epoch 158
Validation prc-auc = 0.168205
Epoch 159
Loss = 3.0340e-01, PNorm = 54.4024, GNorm = 4.6546, lr_0 = 7.7095e-04
Validation prc-auc = 0.171769
Epoch 160
Validation prc-auc = 0.179915
Epoch 161
Validation prc-auc = 0.187380
Epoch 162
Validation prc-auc = 0.199468
Epoch 163
Validation prc-auc = 0.192954
Epoch 164
Loss = 3.6667e-01, PNorm = 54.4387, GNorm = 4.4585, lr_0 = 7.6436e-04
Validation prc-auc = 0.178180
Epoch 165
Validation prc-auc = 0.175554
Epoch 166
Validation prc-auc = 0.179860
Epoch 167
Validation prc-auc = 0.181390
Epoch 168
Validation prc-auc = 0.180854
Epoch 169
Loss = 2.2390e-01, PNorm = 54.4769, GNorm = 3.3637, lr_0 = 7.5782e-04
Validation prc-auc = 0.183046
Epoch 170
Validation prc-auc = 0.196768
Epoch 171
Validation prc-auc = 0.196756
Epoch 172
Validation prc-auc = 0.201458
Epoch 173
Validation prc-auc = 0.206496
Epoch 174
Loss = 2.6895e-01, PNorm = 54.5144, GNorm = 4.5383, lr_0 = 7.5134e-04
Validation prc-auc = 0.188794
Epoch 175
Validation prc-auc = 0.192338
Epoch 176
Validation prc-auc = 0.188202
Epoch 177
Validation prc-auc = 0.183498
Epoch 178
Validation prc-auc = 0.185877
Epoch 179
Loss = 3.8822e-01, PNorm = 54.5547, GNorm = 4.7908, lr_0 = 7.4492e-04
Validation prc-auc = 0.195451
Epoch 180
Validation prc-auc = 0.185361
Epoch 181
Validation prc-auc = 0.176199
Epoch 182
Validation prc-auc = 0.184697
Epoch 183
Validation prc-auc = 0.189228
Epoch 184
Loss = 2.8246e-01, PNorm = 54.5901, GNorm = 5.2169, lr_0 = 7.3855e-04
Validation prc-auc = 0.195109
Epoch 185
Validation prc-auc = 0.205027
Epoch 186
Validation prc-auc = 0.208528
Epoch 187
Validation prc-auc = 0.203959
Epoch 188
Validation prc-auc = 0.205134
Epoch 189
Loss = 2.6183e-01, PNorm = 54.6233, GNorm = 3.1153, lr_0 = 7.3224e-04
Validation prc-auc = 0.196308
Epoch 190
Validation prc-auc = 0.183361
Epoch 191
Validation prc-auc = 0.187604
Epoch 192
Validation prc-auc = 0.184400
Epoch 193
Validation prc-auc = 0.188557
Epoch 194
Loss = 2.7969e-01, PNorm = 54.6560, GNorm = 3.6698, lr_0 = 7.2598e-04
Validation prc-auc = 0.189144
Epoch 195
Validation prc-auc = 0.191767
Epoch 196
Validation prc-auc = 0.193197
Epoch 197
Validation prc-auc = 0.197338
Epoch 198
Validation prc-auc = 0.198133
Epoch 199
Loss = 3.1876e-01, PNorm = 54.6912, GNorm = 3.9784, lr_0 = 7.1977e-04
Validation prc-auc = 0.188362
Epoch 200
Validation prc-auc = 0.197160
Epoch 201
Validation prc-auc = 0.192470
Epoch 202
Validation prc-auc = 0.194597
Epoch 203
Validation prc-auc = 0.194325
Epoch 204
Loss = 2.5957e-01, PNorm = 54.7261, GNorm = 4.1258, lr_0 = 7.1362e-04
Validation prc-auc = 0.207361
Epoch 205
Validation prc-auc = 0.226340
Epoch 206
Validation prc-auc = 0.256340
Epoch 207
Validation prc-auc = 0.247375
Epoch 208
Validation prc-auc = 0.234690
Epoch 209
Loss = 2.3198e-01, PNorm = 54.7630, GNorm = 3.6642, lr_0 = 7.0752e-04
Validation prc-auc = 0.231885
Epoch 210
Validation prc-auc = 0.207717
Epoch 211
Validation prc-auc = 0.186616
Epoch 212
Validation prc-auc = 0.176719
Epoch 213
Validation prc-auc = 0.167390
Epoch 214
Loss = 2.3112e-01, PNorm = 54.8002, GNorm = 3.3214, lr_0 = 7.0147e-04
Validation prc-auc = 0.173460
Epoch 215
Validation prc-auc = 0.185296
Epoch 216
Validation prc-auc = 0.193888
Epoch 217
Validation prc-auc = 0.203244
Epoch 218
Validation prc-auc = 0.195466
Epoch 219
Loss = 2.7445e-01, PNorm = 54.8361, GNorm = 4.0252, lr_0 = 6.9548e-04
Validation prc-auc = 0.194285
Epoch 220
Validation prc-auc = 0.186562
Epoch 221
Validation prc-auc = 0.184690
Epoch 222
Validation prc-auc = 0.178818
Epoch 223
Validation prc-auc = 0.168634
Epoch 224
Loss = 2.1598e-01, PNorm = 54.8713, GNorm = 3.2823, lr_0 = 6.8953e-04
Validation prc-auc = 0.158990
Epoch 225
Validation prc-auc = 0.166721
Epoch 226
Validation prc-auc = 0.189540
Epoch 227
Validation prc-auc = 0.206899
Epoch 228
Validation prc-auc = 0.202227
Epoch 229
Loss = 2.6510e-01, PNorm = 54.9071, GNorm = 3.9501, lr_0 = 6.8364e-04
Validation prc-auc = 0.206044
Epoch 230
Validation prc-auc = 0.206235
Epoch 231
Validation prc-auc = 0.204162
Epoch 232
Validation prc-auc = 0.211634
Epoch 233
Validation prc-auc = 0.201732
Epoch 234
Loss = 2.7646e-01, PNorm = 54.9438, GNorm = 4.3709, lr_0 = 6.7779e-04
Validation prc-auc = 0.206314
Epoch 235
Validation prc-auc = 0.204585
Epoch 236
Validation prc-auc = 0.210228
Epoch 237
Validation prc-auc = 0.218575
Epoch 238
Validation prc-auc = 0.212297
Epoch 239
Loss = 2.9172e-01, PNorm = 54.9778, GNorm = 5.4177, lr_0 = 6.7200e-04
Validation prc-auc = 0.206433
Epoch 240
Validation prc-auc = 0.203489
Epoch 241
Validation prc-auc = 0.197797
Epoch 242
Validation prc-auc = 0.191502
Epoch 243
Validation prc-auc = 0.197141
Epoch 244
Loss = 2.4255e-01, PNorm = 55.0096, GNorm = 4.8832, lr_0 = 6.6625e-04
Validation prc-auc = 0.195002
Epoch 245
Validation prc-auc = 0.193778
Epoch 246
Validation prc-auc = 0.194867
Epoch 247
Validation prc-auc = 0.198089
Epoch 248
Validation prc-auc = 0.212176
Epoch 249
Loss = 2.8708e-01, PNorm = 55.0412, GNorm = 5.8531, lr_0 = 6.6056e-04
Validation prc-auc = 0.215206
Epoch 250
Validation prc-auc = 0.205785
Epoch 251
Validation prc-auc = 0.207973
Epoch 252
Validation prc-auc = 0.220566
Epoch 253
Validation prc-auc = 0.220038
Epoch 254
Loss = 2.1034e-01, PNorm = 55.0720, GNorm = 3.1944, lr_0 = 6.5491e-04
Validation prc-auc = 0.220213
Epoch 255
Validation prc-auc = 0.215689
Epoch 256
Validation prc-auc = 0.209292
Epoch 257
Validation prc-auc = 0.197976
Epoch 258
Validation prc-auc = 0.178071
Epoch 259
Loss = 3.2921e-01, PNorm = 55.1028, GNorm = 5.1448, lr_0 = 6.4931e-04
Validation prc-auc = 0.169661
Epoch 260
Validation prc-auc = 0.166397
Epoch 261
Validation prc-auc = 0.161124
Epoch 262
Validation prc-auc = 0.163327
Epoch 263
Validation prc-auc = 0.165554
Epoch 264
Loss = 2.0715e-01, PNorm = 55.1429, GNorm = 5.3666, lr_0 = 6.4376e-04
Validation prc-auc = 0.176630
Epoch 265
Validation prc-auc = 0.190149
Epoch 266
Validation prc-auc = 0.198549
Epoch 267
Validation prc-auc = 0.201161
Epoch 268
Validation prc-auc = 0.195455
Epoch 269
Loss = 2.9619e-01, PNorm = 55.1823, GNorm = 3.8726, lr_0 = 6.3826e-04
Validation prc-auc = 0.191559
Epoch 270
Validation prc-auc = 0.195750
Epoch 271
Validation prc-auc = 0.216409
Epoch 272
Validation prc-auc = 0.223669
Epoch 273
Validation prc-auc = 0.218878
Epoch 274
Loss = 1.7202e-01, PNorm = 55.2236, GNorm = 2.2592, lr_0 = 6.3280e-04
Validation prc-auc = 0.197982
Epoch 275
Validation prc-auc = 0.189015
Epoch 276
Validation prc-auc = 0.184983
Epoch 277
Validation prc-auc = 0.205359
Epoch 278
Validation prc-auc = 0.203885
Epoch 279
Loss = 3.2079e-01, PNorm = 55.2591, GNorm = 4.9565, lr_0 = 6.2739e-04
Validation prc-auc = 0.201679
Epoch 280
Validation prc-auc = 0.208153
Epoch 281
Validation prc-auc = 0.200665
Epoch 282
Validation prc-auc = 0.202343
Epoch 283
Validation prc-auc = 0.208238
Epoch 284
Loss = 2.2860e-01, PNorm = 55.2916, GNorm = 4.1403, lr_0 = 6.2203e-04
Validation prc-auc = 0.195597
Epoch 285
Validation prc-auc = 0.180254
Epoch 286
Validation prc-auc = 0.179166
Epoch 287
Validation prc-auc = 0.175655
Epoch 288
Validation prc-auc = 0.175924
Epoch 289
Loss = 2.1056e-01, PNorm = 55.3216, GNorm = 3.2896, lr_0 = 6.1671e-04
Validation prc-auc = 0.178510
Epoch 290
Validation prc-auc = 0.179806
Epoch 291
Validation prc-auc = 0.180232
Epoch 292
Validation prc-auc = 0.181646
Epoch 293
Validation prc-auc = 0.193011
Epoch 294
Loss = 2.4610e-01, PNorm = 55.3459, GNorm = 2.9501, lr_0 = 6.1144e-04
Validation prc-auc = 0.192346
Epoch 295
Validation prc-auc = 0.187349
Epoch 296
Validation prc-auc = 0.192102
Epoch 297
Validation prc-auc = 0.192831
Epoch 298
Validation prc-auc = 0.196079
Epoch 299
Loss = 2.8078e-01, PNorm = 55.3726, GNorm = 5.1978, lr_0 = 6.0621e-04
Validation prc-auc = 0.194367
Model 0 best validation prc-auc = 0.337586 on epoch 7
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.508692
Ensemble test prc-auc = 0.508692
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.4, inplace=False)
    (1): Linear(in_features=300, out_features=2200, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.4, inplace=False)
    (4): Linear(in_features=2200, out_features=2200, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.4, inplace=False)
    (7): Linear(in_features=2200, out_features=1, bias=True)
  )
)
Number of parameters = 5,506,601
Moving model to cuda
Epoch 0
Validation prc-auc = 0.208655
Epoch 1
Validation prc-auc = 0.213014
Epoch 2
Validation prc-auc = 0.255325
Epoch 3
Validation prc-auc = 0.265783
Epoch 4
Loss = 1.5898e+00, PNorm = 52.2851, GNorm = 26.8037, lr_0 = 6.5000e-04
Validation prc-auc = 0.261150
Epoch 5
Validation prc-auc = 0.244839
Epoch 6
Validation prc-auc = 0.276089
Epoch 7
Validation prc-auc = 0.297792
Epoch 8
Validation prc-auc = 0.275811
Epoch 9
Loss = 2.4008e+00, PNorm = 52.5224, GNorm = 51.8447, lr_0 = 9.9743e-04
Validation prc-auc = 0.241638
Epoch 10
Validation prc-auc = 0.239256
Epoch 11
Validation prc-auc = 0.245175
Epoch 12
Validation prc-auc = 0.259947
Epoch 13
Validation prc-auc = 0.258914
Epoch 14
Loss = 1.8168e+00, PNorm = 52.8071, GNorm = 21.2189, lr_0 = 9.8890e-04
Validation prc-auc = 0.209414
Epoch 15
Validation prc-auc = 0.225837
Epoch 16
Validation prc-auc = 0.202834
Epoch 17
Validation prc-auc = 0.184275
Epoch 18
Validation prc-auc = 0.241939
Epoch 19
Loss = 2.2963e+00, PNorm = 53.0317, GNorm = 43.9410, lr_0 = 9.8045e-04
Validation prc-auc = 0.295471
Epoch 20
Validation prc-auc = 0.267406
Epoch 21
Validation prc-auc = 0.242225
Epoch 22
Validation prc-auc = 0.217295
Epoch 23
Validation prc-auc = 0.205071
Epoch 24
Loss = 1.7306e+00, PNorm = 53.2045, GNorm = 21.6922, lr_0 = 9.7207e-04
Validation prc-auc = 0.189804
Epoch 25
Validation prc-auc = 0.173627
Epoch 26
Validation prc-auc = 0.192044
Epoch 27
Validation prc-auc = 0.155436
Epoch 28
Validation prc-auc = 0.179705
Epoch 29
Loss = 1.2422e+00, PNorm = 53.3351, GNorm = 22.9573, lr_0 = 9.6376e-04
Validation prc-auc = 0.184869
Epoch 30
Validation prc-auc = 0.193542
Epoch 31
Validation prc-auc = 0.202059
Epoch 32
Validation prc-auc = 0.200259
Epoch 33
Validation prc-auc = 0.198657
Epoch 34
Loss = 1.0336e+00, PNorm = 53.4337, GNorm = 15.4636, lr_0 = 9.5552e-04
Validation prc-auc = 0.182290
Epoch 35
Validation prc-auc = 0.191978
Epoch 36
Validation prc-auc = 0.204697
Epoch 37
Validation prc-auc = 0.218976
Epoch 38
Validation prc-auc = 0.320140
Epoch 39
Loss = 7.5198e-01, PNorm = 53.5093, GNorm = 12.3202, lr_0 = 9.4735e-04
Validation prc-auc = 0.296162
Epoch 40
Validation prc-auc = 0.238414
Epoch 41
Validation prc-auc = 0.226823
Epoch 42
Validation prc-auc = 0.224371
Epoch 43
Validation prc-auc = 0.204183
Epoch 44
Loss = 5.4462e-01, PNorm = 53.5709, GNorm = 13.1709, lr_0 = 9.3925e-04
Validation prc-auc = 0.218709
Epoch 45
Validation prc-auc = 0.205323
Epoch 46
Validation prc-auc = 0.217560
Epoch 47
Validation prc-auc = 0.220212
Epoch 48
Validation prc-auc = 0.220593
Epoch 49
Loss = 6.9691e-01, PNorm = 53.6228, GNorm = 9.6413, lr_0 = 9.3122e-04
Validation prc-auc = 0.198569
Epoch 50
Validation prc-auc = 0.184966
Epoch 51
Validation prc-auc = 0.196239
Epoch 52
Validation prc-auc = 0.209681
Epoch 53
Validation prc-auc = 0.209521
Epoch 54
Loss = 5.1155e-01, PNorm = 53.6668, GNorm = 7.0880, lr_0 = 9.2326e-04
Validation prc-auc = 0.204246
Epoch 55
Validation prc-auc = 0.251802
Epoch 56
Validation prc-auc = 0.282484
Epoch 57
Validation prc-auc = 0.271630
Epoch 58
Validation prc-auc = 0.204439
Epoch 59
Loss = 3.6847e-01, PNorm = 53.7047, GNorm = 5.9192, lr_0 = 9.1537e-04
Validation prc-auc = 0.216759
Epoch 60
Validation prc-auc = 0.209217
Epoch 61
Validation prc-auc = 0.211843
Epoch 62
Validation prc-auc = 0.213782
Epoch 63
Validation prc-auc = 0.223827
Epoch 64
Loss = 4.7655e-01, PNorm = 53.7400, GNorm = 5.7248, lr_0 = 9.0754e-04
Validation prc-auc = 0.230964
Epoch 65
Validation prc-auc = 0.227158
Epoch 66
Validation prc-auc = 0.227852
Epoch 67
Validation prc-auc = 0.223748
Epoch 68
Validation prc-auc = 0.223578
Epoch 69
Loss = 4.2521e-01, PNorm = 53.7750, GNorm = 4.8690, lr_0 = 8.9978e-04
Validation prc-auc = 0.220220
Epoch 70
Validation prc-auc = 0.220970
Epoch 71
Validation prc-auc = 0.194463
Epoch 72
Validation prc-auc = 0.195856
Epoch 73
Validation prc-auc = 0.190264
Epoch 74
Loss = 5.4622e-01, PNorm = 53.8104, GNorm = 6.5988, lr_0 = 8.9209e-04
Validation prc-auc = 0.178582
Epoch 75
Validation prc-auc = 0.202361
Epoch 76
Validation prc-auc = 0.219385
Epoch 77
Validation prc-auc = 0.225810
Epoch 78
Validation prc-auc = 0.215415
Epoch 79
Loss = 3.3400e-01, PNorm = 53.8503, GNorm = 4.8979, lr_0 = 8.8447e-04
Validation prc-auc = 0.227921
Epoch 80
Validation prc-auc = 0.225183
Epoch 81
Validation prc-auc = 0.228851
Epoch 82
Validation prc-auc = 0.231594
Epoch 83
Validation prc-auc = 0.227682
Epoch 84
Loss = 3.6486e-01, PNorm = 53.8886, GNorm = 4.9480, lr_0 = 8.7691e-04
Validation prc-auc = 0.237393
Epoch 85
Validation prc-auc = 0.237820
Epoch 86
Validation prc-auc = 0.224784
Epoch 87
Validation prc-auc = 0.226052
Epoch 88
Validation prc-auc = 0.222344
Epoch 89
Loss = 4.1242e-01, PNorm = 53.9261, GNorm = 6.0144, lr_0 = 8.6941e-04
Validation prc-auc = 0.211047
Epoch 90
Validation prc-auc = 0.200493
Epoch 91
Validation prc-auc = 0.201587
Epoch 92
Validation prc-auc = 0.200901
Epoch 93
Validation prc-auc = 0.197228
Epoch 94
Loss = 4.5954e-01, PNorm = 53.9696, GNorm = 7.7539, lr_0 = 8.6198e-04
Validation prc-auc = 0.187652
Epoch 95
Validation prc-auc = 0.190030
Epoch 96
Validation prc-auc = 0.216157
Epoch 97
Validation prc-auc = 0.218238
Epoch 98
Validation prc-auc = 0.218796
Epoch 99
Loss = 3.0532e-01, PNorm = 54.0165, GNorm = 4.4171, lr_0 = 8.5461e-04
Validation prc-auc = 0.227084
Epoch 100
Validation prc-auc = 0.227995
Epoch 101
Validation prc-auc = 0.217208
Epoch 102
Validation prc-auc = 0.214659
Epoch 103
Validation prc-auc = 0.209311
Epoch 104
Loss = 5.0093e-01, PNorm = 54.0568, GNorm = 4.3902, lr_0 = 8.4730e-04
Validation prc-auc = 0.211957
Epoch 105
Validation prc-auc = 0.216961
Epoch 106
Validation prc-auc = 0.223132
Epoch 107
Validation prc-auc = 0.223406
Epoch 108
Validation prc-auc = 0.212711
Epoch 109
Loss = 3.5526e-01, PNorm = 54.0917, GNorm = 5.4009, lr_0 = 8.4006e-04
Validation prc-auc = 0.209199
Epoch 110
Validation prc-auc = 0.209100
Epoch 111
Validation prc-auc = 0.204899
Epoch 112
Validation prc-auc = 0.201372
Epoch 113
Validation prc-auc = 0.205882
Epoch 114
Loss = 2.9525e-01, PNorm = 54.1262, GNorm = 3.3874, lr_0 = 8.3288e-04
Validation prc-auc = 0.194434
Epoch 115
Validation prc-auc = 0.201955
Epoch 116
Validation prc-auc = 0.204858
Epoch 117
Validation prc-auc = 0.210047
Epoch 118
Validation prc-auc = 0.215509
Epoch 119
Loss = 3.7489e-01, PNorm = 54.1647, GNorm = 4.8194, lr_0 = 8.2576e-04
Validation prc-auc = 0.207167
Epoch 120
Validation prc-auc = 0.209945
Epoch 121
Validation prc-auc = 0.209800
Epoch 122
Validation prc-auc = 0.196394
Epoch 123
Validation prc-auc = 0.189454
Epoch 124
Loss = 4.8017e-01, PNorm = 54.2056, GNorm = 6.1492, lr_0 = 8.1870e-04
Validation prc-auc = 0.182365
Epoch 125
Validation prc-auc = 0.161945
Epoch 126
Validation prc-auc = 0.158268
Epoch 127
Validation prc-auc = 0.170011
Epoch 128
Validation prc-auc = 0.172205
Epoch 129
Loss = 3.6229e-01, PNorm = 54.2471, GNorm = 4.5906, lr_0 = 8.1170e-04
Validation prc-auc = 0.168698
Epoch 130
Validation prc-auc = 0.189216
Epoch 131
Validation prc-auc = 0.190609
Epoch 132
Validation prc-auc = 0.190369
Epoch 133
Validation prc-auc = 0.200000
Epoch 134
Loss = 4.3167e-01, PNorm = 54.2866, GNorm = 3.3198, lr_0 = 8.0476e-04
Validation prc-auc = 0.205075
Epoch 135
Validation prc-auc = 0.194078
Epoch 136
Validation prc-auc = 0.177179
Epoch 137
Validation prc-auc = 0.167840
Epoch 138
Validation prc-auc = 0.159971
Epoch 139
Loss = 3.9271e-01, PNorm = 54.3238, GNorm = 7.5047, lr_0 = 7.9788e-04
Validation prc-auc = 0.163358
Epoch 140
Validation prc-auc = 0.168115
Epoch 141
Validation prc-auc = 0.177357
Epoch 142
Validation prc-auc = 0.175327
Epoch 143
Validation prc-auc = 0.191258
Epoch 144
Loss = 3.1264e-01, PNorm = 54.3643, GNorm = 3.6970, lr_0 = 7.9106e-04
Validation prc-auc = 0.193414
Epoch 145
Validation prc-auc = 0.206946
Epoch 146
Validation prc-auc = 0.210698
Epoch 147
Validation prc-auc = 0.213965
Epoch 148
Validation prc-auc = 0.216628
Epoch 149
Loss = 2.8064e-01, PNorm = 54.4016, GNorm = 5.3490, lr_0 = 7.8430e-04
Validation prc-auc = 0.217896
Epoch 150
Validation prc-auc = 0.315074
Epoch 151
Validation prc-auc = 0.320046
Epoch 152
Validation prc-auc = 0.237834
Epoch 153
Validation prc-auc = 0.213219
Epoch 154
Loss = 3.0298e-01, PNorm = 54.4425, GNorm = 3.6792, lr_0 = 7.7759e-04
Validation prc-auc = 0.199129
Epoch 155
Validation prc-auc = 0.198329
Epoch 156
Validation prc-auc = 0.190848
Epoch 157
Validation prc-auc = 0.190004
Epoch 158
Validation prc-auc = 0.189969
Epoch 159
Loss = 3.1499e-01, PNorm = 54.4829, GNorm = 5.3277, lr_0 = 7.7095e-04
Validation prc-auc = 0.179398
Epoch 160
Validation prc-auc = 0.178880
Epoch 161
Validation prc-auc = 0.181148
Epoch 162
Validation prc-auc = 0.181729
Epoch 163
Validation prc-auc = 0.180337
Epoch 164
Loss = 3.3425e-01, PNorm = 54.5211, GNorm = 5.2869, lr_0 = 7.6436e-04
Validation prc-auc = 0.167143
Epoch 165
Validation prc-auc = 0.162608
Epoch 166
Validation prc-auc = 0.161839
Epoch 167
Validation prc-auc = 0.163378
Epoch 168
Validation prc-auc = 0.165264
Epoch 169
Loss = 2.6396e-01, PNorm = 54.5672, GNorm = 2.2239, lr_0 = 7.5782e-04
Validation prc-auc = 0.165260
Epoch 170
Validation prc-auc = 0.162392
Epoch 171
Validation prc-auc = 0.165688
Epoch 172
Validation prc-auc = 0.168987
Epoch 173
Validation prc-auc = 0.165600
Epoch 174
Loss = 3.0171e-01, PNorm = 54.6083, GNorm = 4.8096, lr_0 = 7.5134e-04
Validation prc-auc = 0.164285
Epoch 175
Validation prc-auc = 0.167428
Epoch 176
Validation prc-auc = 0.171927
Epoch 177
Validation prc-auc = 0.174972
Epoch 178
Validation prc-auc = 0.178812
Epoch 179
Loss = 3.8506e-01, PNorm = 54.6429, GNorm = 5.2038, lr_0 = 7.4492e-04
Validation prc-auc = 0.178749
Epoch 180
Validation prc-auc = 0.186246
Epoch 181
Validation prc-auc = 0.184606
Epoch 182
Validation prc-auc = 0.186951
Epoch 183
Validation prc-auc = 0.186305
Epoch 184
Loss = 2.6905e-01, PNorm = 54.6756, GNorm = 3.8708, lr_0 = 7.3855e-04
Validation prc-auc = 0.186388
Epoch 185
Validation prc-auc = 0.195219
Epoch 186
Validation prc-auc = 0.194885
Epoch 187
Validation prc-auc = 0.198763
Epoch 188
Validation prc-auc = 0.191590
Epoch 189
Loss = 3.7433e-01, PNorm = 54.7075, GNorm = 5.3720, lr_0 = 7.3224e-04
Validation prc-auc = 0.187722
Epoch 190
Validation prc-auc = 0.188901
Epoch 191
Validation prc-auc = 0.197088
Epoch 192
Validation prc-auc = 0.218287
Epoch 193
Validation prc-auc = 0.253253
Epoch 194
Loss = 4.2105e-01, PNorm = 54.7423, GNorm = 6.0674, lr_0 = 7.2598e-04
Validation prc-auc = 0.247675
Epoch 195
Validation prc-auc = 0.270390
Epoch 196
Validation prc-auc = 0.237607
Epoch 197
Validation prc-auc = 0.233273
Epoch 198
Validation prc-auc = 0.234804
Epoch 199
Loss = 2.6544e-01, PNorm = 54.7838, GNorm = 3.8235, lr_0 = 7.1977e-04
Validation prc-auc = 0.226342
Epoch 200
Validation prc-auc = 0.218950
Epoch 201
Validation prc-auc = 0.191790
Epoch 202
Validation prc-auc = 0.187380
Epoch 203
Validation prc-auc = 0.195194
Epoch 204
Loss = 2.6001e-01, PNorm = 54.8208, GNorm = 4.9966, lr_0 = 7.1362e-04
Validation prc-auc = 0.190637
Epoch 205
Validation prc-auc = 0.185787
Epoch 206
Validation prc-auc = 0.170703
Epoch 207
Validation prc-auc = 0.178110
Epoch 208
Validation prc-auc = 0.180169
Epoch 209
Loss = 3.3788e-01, PNorm = 54.8602, GNorm = 4.2017, lr_0 = 7.0752e-04
Validation prc-auc = 0.184251
Epoch 210
Validation prc-auc = 0.189217
Epoch 211
Validation prc-auc = 0.193048
Epoch 212
Validation prc-auc = 0.196062
Epoch 213
Validation prc-auc = 0.192654
Epoch 214
Loss = 2.4018e-01, PNorm = 54.8985, GNorm = 3.8862, lr_0 = 7.0147e-04
Validation prc-auc = 0.190380
Epoch 215
Validation prc-auc = 0.188540
Epoch 216
Validation prc-auc = 0.185034
Epoch 217
Validation prc-auc = 0.179755
Epoch 218
Validation prc-auc = 0.180742
Epoch 219
Loss = 2.8522e-01, PNorm = 54.9333, GNorm = 4.5084, lr_0 = 6.9548e-04
Validation prc-auc = 0.179901
Epoch 220
Validation prc-auc = 0.183434
Epoch 221
Validation prc-auc = 0.193418
Epoch 222
Validation prc-auc = 0.208857
Epoch 223
Validation prc-auc = 0.203511
Epoch 224
Loss = 3.7576e-01, PNorm = 54.9649, GNorm = 4.6498, lr_0 = 6.8953e-04
Validation prc-auc = 0.207368
Epoch 225
Validation prc-auc = 0.198457
Epoch 226
Validation prc-auc = 0.199369
Epoch 227
Validation prc-auc = 0.202084
Epoch 228
Validation prc-auc = 0.200203
Epoch 229
Loss = 1.8730e-01, PNorm = 54.9956, GNorm = 3.8607, lr_0 = 6.8364e-04
Validation prc-auc = 0.211947
Epoch 230
Validation prc-auc = 0.214968
Epoch 231
Validation prc-auc = 0.195320
Epoch 232
Validation prc-auc = 0.194057
Epoch 233
Validation prc-auc = 0.196146
Epoch 234
Loss = 2.2604e-01, PNorm = 55.0294, GNorm = 3.7445, lr_0 = 6.7779e-04
Validation prc-auc = 0.185615
Epoch 235
Validation prc-auc = 0.190737
Epoch 236
Validation prc-auc = 0.184693
Epoch 237
Validation prc-auc = 0.185107
Epoch 238
Validation prc-auc = 0.182045
Epoch 239
Loss = 2.3597e-01, PNorm = 55.0622, GNorm = 3.0330, lr_0 = 6.7200e-04
Validation prc-auc = 0.178701
Epoch 240
Validation prc-auc = 0.178356
Epoch 241
Validation prc-auc = 0.186576
Epoch 242
Validation prc-auc = 0.183248
Epoch 243
Validation prc-auc = 0.173028
Epoch 244
Loss = 2.3140e-01, PNorm = 55.0959, GNorm = 3.8925, lr_0 = 6.6625e-04
Validation prc-auc = 0.164501
Epoch 245
Validation prc-auc = 0.166180
Epoch 246
Validation prc-auc = 0.168267
Epoch 247
Validation prc-auc = 0.168181
Epoch 248
Validation prc-auc = 0.170405
Epoch 249
Loss = 2.5992e-01, PNorm = 55.1259, GNorm = 3.9964, lr_0 = 6.6056e-04
Validation prc-auc = 0.176302
Epoch 250
Validation prc-auc = 0.188691
Epoch 251
Validation prc-auc = 0.195190
Epoch 252
Validation prc-auc = 0.209379
Epoch 253
Validation prc-auc = 0.205395
Epoch 254
Loss = 2.9705e-01, PNorm = 55.1553, GNorm = 4.6438, lr_0 = 6.5491e-04
Validation prc-auc = 0.207493
Epoch 255
Validation prc-auc = 0.214463
Epoch 256
Validation prc-auc = 0.202094
Epoch 257
Validation prc-auc = 0.190150
Epoch 258
Validation prc-auc = 0.199623
Epoch 259
Loss = 2.7698e-01, PNorm = 55.1829, GNorm = 5.5430, lr_0 = 6.4931e-04
Validation prc-auc = 0.195931
Epoch 260
Validation prc-auc = 0.196581
Epoch 261
Validation prc-auc = 0.205064
Epoch 262
Validation prc-auc = 0.196671
Epoch 263
Validation prc-auc = 0.196631
Epoch 264
Loss = 2.7699e-01, PNorm = 55.2130, GNorm = 4.5587, lr_0 = 6.4376e-04
Validation prc-auc = 0.190777
Epoch 265
Validation prc-auc = 0.189398
Epoch 266
Validation prc-auc = 0.188651
Epoch 267
Validation prc-auc = 0.187229
Epoch 268
Validation prc-auc = 0.189059
Epoch 269
Loss = 2.2483e-01, PNorm = 55.2413, GNorm = 3.4968, lr_0 = 6.3826e-04
Validation prc-auc = 0.198894
Epoch 270
Validation prc-auc = 0.203472
Epoch 271
Validation prc-auc = 0.214174
Epoch 272
Validation prc-auc = 0.213004
Epoch 273
Validation prc-auc = 0.210389
Epoch 274
Loss = 1.5997e-01, PNorm = 55.2704, GNorm = 2.7278, lr_0 = 6.3280e-04
Validation prc-auc = 0.209566
Epoch 275
Validation prc-auc = 0.207148
Epoch 276
Validation prc-auc = 0.199619
Epoch 277
Validation prc-auc = 0.190645
Epoch 278
Validation prc-auc = 0.187118
Epoch 279
Loss = 3.1697e-01, PNorm = 55.2986, GNorm = 4.8308, lr_0 = 6.2739e-04
Validation prc-auc = 0.182942
Epoch 280
Validation prc-auc = 0.179719
Epoch 281
Validation prc-auc = 0.175884
Epoch 282
Validation prc-auc = 0.171665
Epoch 283
Validation prc-auc = 0.166801
Epoch 284
Loss = 2.6120e-01, PNorm = 55.3258, GNorm = 3.1622, lr_0 = 6.2203e-04
Validation prc-auc = 0.169891
Epoch 285
Validation prc-auc = 0.171634
Epoch 286
Validation prc-auc = 0.170057
Epoch 287
Validation prc-auc = 0.175394
Epoch 288
Validation prc-auc = 0.175573
Epoch 289
Loss = 2.6684e-01, PNorm = 55.3532, GNorm = 3.6122, lr_0 = 6.1671e-04
Validation prc-auc = 0.186842
Epoch 290
Validation prc-auc = 0.193677
Epoch 291
Validation prc-auc = 0.189549
Epoch 292
Validation prc-auc = 0.195578
Epoch 293
Validation prc-auc = 0.197465
Epoch 294
Loss = 2.3651e-01, PNorm = 55.3816, GNorm = 3.0262, lr_0 = 6.1144e-04
Validation prc-auc = 0.189818
Epoch 295
Validation prc-auc = 0.178380
Epoch 296
Validation prc-auc = 0.175012
Epoch 297
Validation prc-auc = 0.174141
Epoch 298
Validation prc-auc = 0.172646
Epoch 299
Loss = 2.2909e-01, PNorm = 55.4129, GNorm = 4.9111, lr_0 = 6.0621e-04
Validation prc-auc = 0.176546
Model 0 best validation prc-auc = 0.320140 on epoch 38
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.204418
Ensemble test prc-auc = 0.204418
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.4, inplace=False)
    (1): Linear(in_features=300, out_features=2200, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.4, inplace=False)
    (4): Linear(in_features=2200, out_features=2200, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.4, inplace=False)
    (7): Linear(in_features=2200, out_features=1, bias=True)
  )
)
Number of parameters = 5,506,601
Moving model to cuda
Epoch 0
Validation prc-auc = 0.132015
Epoch 1
Validation prc-auc = 0.143762
Epoch 2
Validation prc-auc = 0.213398
Epoch 3
Validation prc-auc = 0.262695
Epoch 4
Loss = 2.4859e+00, PNorm = 52.2827, GNorm = 36.7309, lr_0 = 6.5000e-04
Validation prc-auc = 0.326856
Epoch 5
Validation prc-auc = 0.307237
Epoch 6
Validation prc-auc = 0.321279
Epoch 7
Validation prc-auc = 0.364884
Epoch 8
Validation prc-auc = 0.316530
Epoch 9
Loss = 1.8679e+00, PNorm = 52.4937, GNorm = 32.5096, lr_0 = 9.9743e-04
Validation prc-auc = 0.286285
Epoch 10
Validation prc-auc = 0.294771
Epoch 11
Validation prc-auc = 0.174804
Epoch 12
Validation prc-auc = 0.217157
Epoch 13
Validation prc-auc = 0.247128
Epoch 14
Loss = 1.7253e+00, PNorm = 52.7577, GNorm = 39.1339, lr_0 = 9.8890e-04
Validation prc-auc = 0.224777
Epoch 15
Validation prc-auc = 0.150236
Epoch 16
Validation prc-auc = 0.237550
Epoch 17
Validation prc-auc = 0.239380
Epoch 18
Validation prc-auc = 0.250337
Epoch 19
Loss = 9.9735e-01, PNorm = 52.9692, GNorm = 21.5017, lr_0 = 9.8045e-04
Validation prc-auc = 0.219907
Epoch 20
Validation prc-auc = 0.219064
Epoch 21
Validation prc-auc = 0.195099
Epoch 22
Validation prc-auc = 0.222282
Epoch 23
Validation prc-auc = 0.253297
Epoch 24
Loss = 1.0160e+00, PNorm = 53.1160, GNorm = 15.0740, lr_0 = 9.7207e-04
Validation prc-auc = 0.314069
Epoch 25
Validation prc-auc = 0.274509
Epoch 26
Validation prc-auc = 0.233949
Epoch 27
Validation prc-auc = 0.228716
Epoch 28
Validation prc-auc = 0.244167
Epoch 29
Loss = 1.0012e+00, PNorm = 53.2190, GNorm = 15.7368, lr_0 = 9.6376e-04
Validation prc-auc = 0.258667
Epoch 30
Validation prc-auc = 0.266324
Epoch 31
Validation prc-auc = 0.258001
Epoch 32
Validation prc-auc = 0.227135
Epoch 33
Validation prc-auc = 0.231193
Epoch 34
Loss = 8.4725e-01, PNorm = 53.2965, GNorm = 20.0607, lr_0 = 9.5552e-04
Validation prc-auc = 0.202051
Epoch 35
Validation prc-auc = 0.220795
Epoch 36
Validation prc-auc = 0.201936
Epoch 37
Validation prc-auc = 0.231193
Epoch 38
Validation prc-auc = 0.234536
Epoch 39
Loss = 7.4891e-01, PNorm = 53.3598, GNorm = 10.2868, lr_0 = 9.4735e-04
Validation prc-auc = 0.237748
Epoch 40
Validation prc-auc = 0.242858
Epoch 41
Validation prc-auc = 0.224920
Epoch 42
Validation prc-auc = 0.218680
Epoch 43
Validation prc-auc = 0.233888
Epoch 44
Loss = 5.9061e-01, PNorm = 53.4113, GNorm = 9.3740, lr_0 = 9.3925e-04
Validation prc-auc = 0.192453
Epoch 45
Validation prc-auc = 0.190168
Epoch 46
Validation prc-auc = 0.252024
Epoch 47
Validation prc-auc = 0.253181
Epoch 48
Validation prc-auc = 0.247606
Epoch 49
Loss = 4.7416e-01, PNorm = 53.4593, GNorm = 11.4951, lr_0 = 9.3122e-04
Validation prc-auc = 0.212579
Epoch 50
Validation prc-auc = 0.206567
Epoch 51
Validation prc-auc = 0.215007
Epoch 52
Validation prc-auc = 0.205867
Epoch 53
Validation prc-auc = 0.189055
Epoch 54
Loss = 4.2702e-01, PNorm = 53.5033, GNorm = 6.2285, lr_0 = 9.2326e-04
Validation prc-auc = 0.188247
Epoch 55
Validation prc-auc = 0.204862
Epoch 56
Validation prc-auc = 0.224224
Epoch 57
Validation prc-auc = 0.222901
Epoch 58
Validation prc-auc = 0.209806
Epoch 59
Loss = 5.1233e-01, PNorm = 53.5444, GNorm = 5.5149, lr_0 = 9.1537e-04
Validation prc-auc = 0.197551
Epoch 60
Validation prc-auc = 0.186232
Epoch 61
Validation prc-auc = 0.190283
Epoch 62
Validation prc-auc = 0.178047
Epoch 63
Validation prc-auc = 0.188677
Epoch 64
Loss = 5.1369e-01, PNorm = 53.5876, GNorm = 6.1489, lr_0 = 9.0754e-04
Validation prc-auc = 0.197467
Epoch 65
Validation prc-auc = 0.236618
Epoch 66
Validation prc-auc = 0.262579
Epoch 67
Validation prc-auc = 0.258060
Epoch 68
Validation prc-auc = 0.264708
Epoch 69
Loss = 4.4771e-01, PNorm = 53.6320, GNorm = 4.6403, lr_0 = 8.9978e-04
Validation prc-auc = 0.240438
Epoch 70
Validation prc-auc = 0.203375
Epoch 71
Validation prc-auc = 0.187748
Epoch 72
Validation prc-auc = 0.173412
Epoch 73
Validation prc-auc = 0.172566
Epoch 74
Loss = 3.5904e-01, PNorm = 53.6721, GNorm = 4.8288, lr_0 = 8.9209e-04
Validation prc-auc = 0.189441
Epoch 75
Validation prc-auc = 0.199243
Epoch 76
Validation prc-auc = 0.207438
Epoch 77
Validation prc-auc = 0.205483
Epoch 78
Validation prc-auc = 0.209419
Epoch 79
Loss = 3.9623e-01, PNorm = 53.7101, GNorm = 5.8513, lr_0 = 8.8447e-04
Validation prc-auc = 0.219071
Epoch 80
Validation prc-auc = 0.227149
Epoch 81
Validation prc-auc = 0.225181
Epoch 82
Validation prc-auc = 0.211861
Epoch 83
Validation prc-auc = 0.205767
Epoch 84
Loss = 4.3326e-01, PNorm = 53.7510, GNorm = 5.7400, lr_0 = 8.7691e-04
Validation prc-auc = 0.192169
Epoch 85
Validation prc-auc = 0.187051
Epoch 86
Validation prc-auc = 0.189209
Epoch 87
Validation prc-auc = 0.199187
Epoch 88
Validation prc-auc = 0.210727
Epoch 89
Loss = 4.1196e-01, PNorm = 53.7923, GNorm = 6.8274, lr_0 = 8.6941e-04
Validation prc-auc = 0.251006
Epoch 90
Validation prc-auc = 0.234967
Epoch 91
Validation prc-auc = 0.235601
Epoch 92
Validation prc-auc = 0.233438
Epoch 93
Validation prc-auc = 0.233488
Epoch 94
Loss = 4.2341e-01, PNorm = 53.8379, GNorm = 6.0588, lr_0 = 8.6198e-04
Validation prc-auc = 0.223571
Epoch 95
Validation prc-auc = 0.214227
Epoch 96
Validation prc-auc = 0.212682
Epoch 97
Validation prc-auc = 0.209769
Epoch 98
Validation prc-auc = 0.210091
Epoch 99
Loss = 4.2176e-01, PNorm = 53.8831, GNorm = 8.1775, lr_0 = 8.5461e-04
Validation prc-auc = 0.203627
Epoch 100
Validation prc-auc = 0.193243
Epoch 101
Validation prc-auc = 0.191274
Epoch 102
Validation prc-auc = 0.172669
Epoch 103
Validation prc-auc = 0.183843
Epoch 104
Loss = 3.8107e-01, PNorm = 53.9238, GNorm = 6.6583, lr_0 = 8.4730e-04
Validation prc-auc = 0.180593
Epoch 105
Validation prc-auc = 0.171346
Epoch 106
Validation prc-auc = 0.177582
Epoch 107
Validation prc-auc = 0.182803
Epoch 108
Validation prc-auc = 0.198981
Epoch 109
Loss = 4.8439e-01, PNorm = 53.9646, GNorm = 8.6329, lr_0 = 8.4006e-04
Validation prc-auc = 0.193734
Epoch 110
Validation prc-auc = 0.191374
Epoch 111
Validation prc-auc = 0.189936
Epoch 112
Validation prc-auc = 0.190244
Epoch 113
Validation prc-auc = 0.180408
Epoch 114
Loss = 2.9910e-01, PNorm = 54.0012, GNorm = 3.6807, lr_0 = 8.3288e-04
Validation prc-auc = 0.164110
Epoch 115
Validation prc-auc = 0.159051
Epoch 116
Validation prc-auc = 0.176301
Epoch 117
Validation prc-auc = 0.180481
Epoch 118
Validation prc-auc = 0.187999
Epoch 119
Loss = 3.7839e-01, PNorm = 54.0392, GNorm = 3.8477, lr_0 = 8.2576e-04
Validation prc-auc = 0.195506
Epoch 120
Validation prc-auc = 0.192695
Epoch 121
Validation prc-auc = 0.195210
Epoch 122
Validation prc-auc = 0.197319
Epoch 123
Validation prc-auc = 0.196510
Epoch 124
Loss = 4.0252e-01, PNorm = 54.0788, GNorm = 4.1376, lr_0 = 8.1870e-04
Validation prc-auc = 0.189775
Epoch 125
Validation prc-auc = 0.184015
Epoch 126
Validation prc-auc = 0.184343
Epoch 127
Validation prc-auc = 0.171815
Epoch 128
Validation prc-auc = 0.167951
Epoch 129
Loss = 3.4324e-01, PNorm = 54.1152, GNorm = 5.2003, lr_0 = 8.1170e-04
Validation prc-auc = 0.178363
Epoch 130
Validation prc-auc = 0.182333
Epoch 131
Validation prc-auc = 0.183208
Epoch 132
Validation prc-auc = 0.183017
Epoch 133
Validation prc-auc = 0.193797
Epoch 134
Loss = 2.7516e-01, PNorm = 54.1513, GNorm = 4.1366, lr_0 = 8.0476e-04
Validation prc-auc = 0.196639
Epoch 135
Validation prc-auc = 0.206682
Epoch 136
Validation prc-auc = 0.211159
Epoch 137
Validation prc-auc = 0.227142
Epoch 138
Validation prc-auc = 0.231664
Epoch 139
Loss = 4.0200e-01, PNorm = 54.1903, GNorm = 4.1777, lr_0 = 7.9788e-04
Validation prc-auc = 0.222941
Epoch 140
Validation prc-auc = 0.211780
Epoch 141
Validation prc-auc = 0.195905
Epoch 142
Validation prc-auc = 0.190564
Epoch 143
Validation prc-auc = 0.187306
Epoch 144
Loss = 4.0283e-01, PNorm = 54.2366, GNorm = 5.8235, lr_0 = 7.9106e-04
Validation prc-auc = 0.180724
Epoch 145
Validation prc-auc = 0.171203
Epoch 146
Validation prc-auc = 0.173826
Epoch 147
Validation prc-auc = 0.174126
Epoch 148
Validation prc-auc = 0.183913
Epoch 149
Loss = 3.4896e-01, PNorm = 54.2785, GNorm = 5.4327, lr_0 = 7.8430e-04
Validation prc-auc = 0.189590
Epoch 150
Validation prc-auc = 0.196494
Epoch 151
Validation prc-auc = 0.196007
Epoch 152
Validation prc-auc = 0.198207
Epoch 153
Validation prc-auc = 0.189897
Epoch 154
Loss = 2.9405e-01, PNorm = 54.3151, GNorm = 5.5526, lr_0 = 7.7759e-04
Validation prc-auc = 0.189254
Epoch 155
Validation prc-auc = 0.196630
Epoch 156
Validation prc-auc = 0.197634
Epoch 157
Validation prc-auc = 0.192945
Epoch 158
Validation prc-auc = 0.199294
Epoch 159
Loss = 4.5810e-01, PNorm = 54.3504, GNorm = 7.0583, lr_0 = 7.7095e-04
Validation prc-auc = 0.205598
Epoch 160
Validation prc-auc = 0.204431
Epoch 161
Validation prc-auc = 0.203354
Epoch 162
Validation prc-auc = 0.226294
Epoch 163
Validation prc-auc = 0.229111
Epoch 164
Loss = 2.6285e-01, PNorm = 54.3869, GNorm = 3.0797, lr_0 = 7.6436e-04
Validation prc-auc = 0.229133
Epoch 165
Validation prc-auc = 0.233458
Epoch 166
Validation prc-auc = 0.229106
Epoch 167
Validation prc-auc = 0.225250
Epoch 168
Validation prc-auc = 0.216996
Epoch 169
Loss = 2.5593e-01, PNorm = 54.4280, GNorm = 3.5716, lr_0 = 7.5782e-04
Validation prc-auc = 0.213756
Epoch 170
Validation prc-auc = 0.220958
Epoch 171
Validation prc-auc = 0.202661
Epoch 172
Validation prc-auc = 0.202157
Epoch 173
Validation prc-auc = 0.211306
Epoch 174
Loss = 3.6967e-01, PNorm = 54.4646, GNorm = 3.2888, lr_0 = 7.5134e-04
Validation prc-auc = 0.209978
Epoch 175
Validation prc-auc = 0.209839
Epoch 176
Validation prc-auc = 0.207309
Epoch 177
Validation prc-auc = 0.207667
Epoch 178
Validation prc-auc = 0.196348
Epoch 179
Loss = 2.9119e-01, PNorm = 54.5050, GNorm = 3.6870, lr_0 = 7.4492e-04
Validation prc-auc = 0.192935
Epoch 180
Validation prc-auc = 0.184877
Epoch 181
Validation prc-auc = 0.168123
Epoch 182
Validation prc-auc = 0.168562
Epoch 183
Validation prc-auc = 0.173519
Epoch 184
Loss = 3.6468e-01, PNorm = 54.5450, GNorm = 5.3339, lr_0 = 7.3855e-04
Validation prc-auc = 0.169962
Epoch 185
Validation prc-auc = 0.169774
Epoch 186
Validation prc-auc = 0.179198
Epoch 187
Validation prc-auc = 0.196398
Epoch 188
Validation prc-auc = 0.205194
Epoch 189
Loss = 2.6605e-01, PNorm = 54.5922, GNorm = 3.4315, lr_0 = 7.3224e-04
Validation prc-auc = 0.208046
Epoch 190
Validation prc-auc = 0.204530
Epoch 191
Validation prc-auc = 0.207408
Epoch 192
Validation prc-auc = 0.213849
Epoch 193
Validation prc-auc = 0.214876
Epoch 194
Loss = 3.3603e-01, PNorm = 54.6369, GNorm = 4.7549, lr_0 = 7.2598e-04
Validation prc-auc = 0.229953
Epoch 195
Validation prc-auc = 0.253335
Epoch 196
Validation prc-auc = 0.248967
Epoch 197
Validation prc-auc = 0.242748
Epoch 198
Validation prc-auc = 0.236744
Epoch 199
Loss = 2.9357e-01, PNorm = 54.6834, GNorm = 4.8171, lr_0 = 7.1977e-04
Validation prc-auc = 0.235120
Epoch 200
Validation prc-auc = 0.226390
Epoch 201
Validation prc-auc = 0.227472
Epoch 202
Validation prc-auc = 0.229783
Epoch 203
Validation prc-auc = 0.230802
Epoch 204
Loss = 4.4471e-01, PNorm = 54.7282, GNorm = 6.2407, lr_0 = 7.1362e-04
Validation prc-auc = 0.228199
Epoch 205
Validation prc-auc = 0.217333
Epoch 206
Validation prc-auc = 0.218808
Epoch 207
Validation prc-auc = 0.228915
Epoch 208
Validation prc-auc = 0.232986
Epoch 209
Loss = 2.7683e-01, PNorm = 54.7693, GNorm = 3.5192, lr_0 = 7.0752e-04
Validation prc-auc = 0.230297
Epoch 210
Validation prc-auc = 0.222882
Epoch 211
Validation prc-auc = 0.227817
Epoch 212
Validation prc-auc = 0.225856
Epoch 213
Validation prc-auc = 0.214097
Epoch 214
Loss = 2.3921e-01, PNorm = 54.8125, GNorm = 1.6396, lr_0 = 7.0147e-04
Validation prc-auc = 0.204235
Epoch 215
Validation prc-auc = 0.196035
Epoch 216
Validation prc-auc = 0.197353
Epoch 217
Validation prc-auc = 0.188127
Epoch 218
Validation prc-auc = 0.169473
Epoch 219
Loss = 2.5782e-01, PNorm = 54.8493, GNorm = 3.3790, lr_0 = 6.9548e-04
Validation prc-auc = 0.155484
Epoch 220
Validation prc-auc = 0.150956
Epoch 221
Validation prc-auc = 0.146044
Epoch 222
Validation prc-auc = 0.153011
Epoch 223
Validation prc-auc = 0.174221
Epoch 224
Loss = 2.6480e-01, PNorm = 54.8830, GNorm = 3.9001, lr_0 = 6.8953e-04
Validation prc-auc = 0.185402
Epoch 225
Validation prc-auc = 0.212428
Epoch 226
Validation prc-auc = 0.225099
Epoch 227
Validation prc-auc = 0.207614
Epoch 228
Validation prc-auc = 0.204632
Epoch 229
Loss = 1.5861e-01, PNorm = 54.9164, GNorm = 2.4201, lr_0 = 6.8364e-04
Validation prc-auc = 0.206996
Epoch 230
Validation prc-auc = 0.208214
Epoch 231
Validation prc-auc = 0.219080
Epoch 232
Validation prc-auc = 0.229780
Epoch 233
Validation prc-auc = 0.237321
Epoch 234
Loss = 2.2219e-01, PNorm = 54.9502, GNorm = 3.9177, lr_0 = 6.7779e-04
Validation prc-auc = 0.228749
Epoch 235
Validation prc-auc = 0.228539
Epoch 236
Validation prc-auc = 0.222263
Epoch 237
Validation prc-auc = 0.217000
Epoch 238
Validation prc-auc = 0.209810
Epoch 239
Loss = 2.2945e-01, PNorm = 54.9810, GNorm = 3.6857, lr_0 = 6.7200e-04
Validation prc-auc = 0.202542
Epoch 240
Validation prc-auc = 0.215516
Epoch 241
Validation prc-auc = 0.224165
Epoch 242
Validation prc-auc = 0.231062
Epoch 243
Validation prc-auc = 0.230636
Epoch 244
Loss = 3.4630e-01, PNorm = 55.0130, GNorm = 5.6130, lr_0 = 6.6625e-04
Validation prc-auc = 0.248529
Epoch 245
Validation prc-auc = 0.231927
Epoch 246
Validation prc-auc = 0.230778
Epoch 247
Validation prc-auc = 0.216219
Epoch 248
Validation prc-auc = 0.215555
Epoch 249
Loss = 2.2291e-01, PNorm = 55.0469, GNorm = 4.8827, lr_0 = 6.6056e-04
Validation prc-auc = 0.204835
Epoch 250
Validation prc-auc = 0.204636
Epoch 251
Validation prc-auc = 0.199885
Epoch 252
Validation prc-auc = 0.185019
Epoch 253
Validation prc-auc = 0.181717
Epoch 254
Loss = 2.1994e-01, PNorm = 55.0778, GNorm = 5.2472, lr_0 = 6.5491e-04
Validation prc-auc = 0.190649
Epoch 255
Validation prc-auc = 0.194863
Epoch 256
Validation prc-auc = 0.198307
Epoch 257
Validation prc-auc = 0.208513
Epoch 258
Validation prc-auc = 0.211755
Epoch 259
Loss = 2.3239e-01, PNorm = 55.1103, GNorm = 3.4811, lr_0 = 6.4931e-04
Validation prc-auc = 0.218093
Epoch 260
Validation prc-auc = 0.222513
Epoch 261
Validation prc-auc = 0.222110
Epoch 262
Validation prc-auc = 0.211739
Epoch 263
Validation prc-auc = 0.208112
Epoch 264
Loss = 2.0441e-01, PNorm = 55.1391, GNorm = 2.4708, lr_0 = 6.4376e-04
Validation prc-auc = 0.201575
Epoch 265
Validation prc-auc = 0.187483
Epoch 266
Validation prc-auc = 0.183100
Epoch 267
Validation prc-auc = 0.182053
Epoch 268
Validation prc-auc = 0.184415
Epoch 269
Loss = 2.5597e-01, PNorm = 55.1662, GNorm = 3.3271, lr_0 = 6.3826e-04
Validation prc-auc = 0.174348
Epoch 270
Validation prc-auc = 0.176696
Epoch 271
Validation prc-auc = 0.183509
Epoch 272
Validation prc-auc = 0.187279
Epoch 273
Validation prc-auc = 0.189015
Epoch 274
Loss = 2.6173e-01, PNorm = 55.1918, GNorm = 3.2475, lr_0 = 6.3280e-04
Validation prc-auc = 0.187463
Epoch 275
Validation prc-auc = 0.197916
Epoch 276
Validation prc-auc = 0.214029
Epoch 277
Validation prc-auc = 0.219372
Epoch 278
Validation prc-auc = 0.217672
Epoch 279
Loss = 2.1871e-01, PNorm = 55.2174, GNorm = 2.5371, lr_0 = 6.2739e-04
Validation prc-auc = 0.212180
Epoch 280
Validation prc-auc = 0.216172
Epoch 281
Validation prc-auc = 0.210029
Epoch 282
Validation prc-auc = 0.217529
Epoch 283
Validation prc-auc = 0.237583
Epoch 284
Loss = 2.2050e-01, PNorm = 55.2433, GNorm = 3.1682, lr_0 = 6.2203e-04
Validation prc-auc = 0.240624
Epoch 285
Validation prc-auc = 0.242328
Epoch 286
Validation prc-auc = 0.246179
Epoch 287
Validation prc-auc = 0.226882
Epoch 288
Validation prc-auc = 0.212911
Epoch 289
Loss = 2.0513e-01, PNorm = 55.2737, GNorm = 3.2070, lr_0 = 6.1671e-04
Validation prc-auc = 0.202051
Epoch 290
Validation prc-auc = 0.192398
Epoch 291
Validation prc-auc = 0.196818
Epoch 292
Validation prc-auc = 0.197220
Epoch 293
Validation prc-auc = 0.198754
Epoch 294
Loss = 2.5811e-01, PNorm = 55.3029, GNorm = 4.2527, lr_0 = 6.1144e-04
Validation prc-auc = 0.198696
Epoch 295
Validation prc-auc = 0.203386
Epoch 296
Validation prc-auc = 0.202204
Epoch 297
Validation prc-auc = 0.204000
Epoch 298
Validation prc-auc = 0.208558
Epoch 299
Loss = 2.0252e-01, PNorm = 55.3299, GNorm = 3.3365, lr_0 = 6.0621e-04
Validation prc-auc = 0.207755
Model 0 best validation prc-auc = 0.364884 on epoch 7
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.254006
Ensemble test prc-auc = 0.254006
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.4, inplace=False)
    (1): Linear(in_features=300, out_features=2200, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.4, inplace=False)
    (4): Linear(in_features=2200, out_features=2200, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.4, inplace=False)
    (7): Linear(in_features=2200, out_features=1, bias=True)
  )
)
Number of parameters = 5,506,601
Moving model to cuda
Epoch 0
Validation prc-auc = 0.110693
Epoch 1
Validation prc-auc = 0.138833
Epoch 2
Validation prc-auc = 0.222525
Epoch 3
Validation prc-auc = 0.275619
Epoch 4
Loss = 3.4232e+00, PNorm = 52.2819, GNorm = 58.0401, lr_0 = 6.5000e-04
Validation prc-auc = 0.309535
Epoch 5
Validation prc-auc = 0.316011
Epoch 6
Validation prc-auc = 0.332960
Epoch 7
Validation prc-auc = 0.294665
Epoch 8
Validation prc-auc = 0.299506
Epoch 9
Loss = 2.4747e+00, PNorm = 52.5009, GNorm = 40.5057, lr_0 = 9.9743e-04
Validation prc-auc = 0.281782
Epoch 10
Validation prc-auc = 0.285852
Epoch 11
Validation prc-auc = 0.221094
Epoch 12
Validation prc-auc = 0.237090
Epoch 13
Validation prc-auc = 0.255212
Epoch 14
Loss = 1.7412e+00, PNorm = 52.7631, GNorm = 35.8535, lr_0 = 9.8890e-04
Validation prc-auc = 0.244635
Epoch 15
Validation prc-auc = 0.263876
Epoch 16
Validation prc-auc = 0.263806
Epoch 17
Validation prc-auc = 0.253739
Epoch 18
Validation prc-auc = 0.319207
Epoch 19
Loss = 1.1560e+00, PNorm = 52.9624, GNorm = 18.0684, lr_0 = 9.8045e-04
Validation prc-auc = 0.304568
Epoch 20
Validation prc-auc = 0.267737
Epoch 21
Validation prc-auc = 0.218550
Epoch 22
Validation prc-auc = 0.195536
Epoch 23
Validation prc-auc = 0.185945
Epoch 24
Loss = 7.8473e-01, PNorm = 53.1061, GNorm = 9.9210, lr_0 = 9.7207e-04
Validation prc-auc = 0.164029
Epoch 25
Validation prc-auc = 0.181407
Epoch 26
Validation prc-auc = 0.172715
Epoch 27
Validation prc-auc = 0.143947
Epoch 28
Validation prc-auc = 0.152197
Epoch 29
Loss = 1.1119e+00, PNorm = 53.2086, GNorm = 14.1032, lr_0 = 9.6376e-04
Validation prc-auc = 0.202803
Epoch 30
Validation prc-auc = 0.192294
Epoch 31
Validation prc-auc = 0.215028
Epoch 32
Validation prc-auc = 0.213888
Epoch 33
Validation prc-auc = 0.207863
Epoch 34
Loss = 6.9861e-01, PNorm = 53.2871, GNorm = 8.2668, lr_0 = 9.5552e-04
Validation prc-auc = 0.227467
Epoch 35
Validation prc-auc = 0.236231
Epoch 36
Validation prc-auc = 0.223633
Epoch 37
Validation prc-auc = 0.241130
Epoch 38
Validation prc-auc = 0.239442
Epoch 39
Loss = 5.9217e-01, PNorm = 53.3503, GNorm = 11.6112, lr_0 = 9.4735e-04
Validation prc-auc = 0.242145
Epoch 40
Validation prc-auc = 0.261308
Epoch 41
Validation prc-auc = 0.253517
Epoch 42
Validation prc-auc = 0.212787
Epoch 43
Validation prc-auc = 0.202589
Epoch 44
Loss = 5.2215e-01, PNorm = 53.4060, GNorm = 8.2041, lr_0 = 9.3925e-04
Validation prc-auc = 0.245384
Epoch 45
Validation prc-auc = 0.243584
Epoch 46
Validation prc-auc = 0.206110
Epoch 47
Validation prc-auc = 0.205615
Epoch 48
Validation prc-auc = 0.193062
Epoch 49
Loss = 6.4860e-01, PNorm = 53.4584, GNorm = 7.7456, lr_0 = 9.3122e-04
Validation prc-auc = 0.181175
Epoch 50
Validation prc-auc = 0.180032
Epoch 51
Validation prc-auc = 0.192421
Epoch 52
Validation prc-auc = 0.200007
Epoch 53
Validation prc-auc = 0.213603
Epoch 54
Loss = 6.0107e-01, PNorm = 53.5080, GNorm = 6.7907, lr_0 = 9.2326e-04
Validation prc-auc = 0.190030
Epoch 55
Validation prc-auc = 0.222053
Epoch 56
Validation prc-auc = 0.221490
Epoch 57
Validation prc-auc = 0.241932
Epoch 58
Validation prc-auc = 0.256474
Epoch 59
Loss = 5.0218e-01, PNorm = 53.5533, GNorm = 9.7363, lr_0 = 9.1537e-04
Validation prc-auc = 0.287646
Epoch 60
Validation prc-auc = 0.231028
Epoch 61
Validation prc-auc = 0.226584
Epoch 62
Validation prc-auc = 0.230550
Epoch 63
Validation prc-auc = 0.233658
Epoch 64
Loss = 4.5415e-01, PNorm = 53.5993, GNorm = 4.1938, lr_0 = 9.0754e-04
Validation prc-auc = 0.238435
Epoch 65
Validation prc-auc = 0.232267
Epoch 66
Validation prc-auc = 0.230358
Epoch 67
Validation prc-auc = 0.165215
Epoch 68
Validation prc-auc = 0.146976
Epoch 69
Loss = 4.9452e-01, PNorm = 53.6447, GNorm = 4.8877, lr_0 = 8.9978e-04
Validation prc-auc = 0.148028
Epoch 70
Validation prc-auc = 0.191156
Epoch 71
Validation prc-auc = 0.210804
Epoch 72
Validation prc-auc = 0.207440
Epoch 73
Validation prc-auc = 0.195509
Epoch 74
Loss = 3.4044e-01, PNorm = 53.6862, GNorm = 4.4843, lr_0 = 8.9209e-04
Validation prc-auc = 0.195371
Epoch 75
Validation prc-auc = 0.198465
Epoch 76
Validation prc-auc = 0.196906
Epoch 77
Validation prc-auc = 0.196839
Epoch 78
Validation prc-auc = 0.196791
Epoch 79
Loss = 4.2393e-01, PNorm = 53.7241, GNorm = 5.5865, lr_0 = 8.8447e-04
Validation prc-auc = 0.190078
Epoch 80
Validation prc-auc = 0.188963
Epoch 81
Validation prc-auc = 0.185876
Epoch 82
Validation prc-auc = 0.199289
Epoch 83
Validation prc-auc = 0.195087
Epoch 84
Loss = 4.0689e-01, PNorm = 53.7608, GNorm = 5.7026, lr_0 = 8.7691e-04
Validation prc-auc = 0.209503
Epoch 85
Validation prc-auc = 0.224345
Epoch 86
Validation prc-auc = 0.230486
Epoch 87
Validation prc-auc = 0.239745
Epoch 88
Validation prc-auc = 0.252842
Epoch 89
Loss = 4.9382e-01, PNorm = 53.7976, GNorm = 6.2400, lr_0 = 8.6941e-04
Validation prc-auc = 0.248962
Epoch 90
Validation prc-auc = 0.242489
Epoch 91
Validation prc-auc = 0.248229
Epoch 92
Validation prc-auc = 0.233537
Epoch 93
Validation prc-auc = 0.225841
Epoch 94
Loss = 3.6953e-01, PNorm = 53.8350, GNorm = 5.3155, lr_0 = 8.6198e-04
Validation prc-auc = 0.207006
Epoch 95
Validation prc-auc = 0.211222
Epoch 96
Validation prc-auc = 0.216119
Epoch 97
Validation prc-auc = 0.219724
Epoch 98
Validation prc-auc = 0.223463
Epoch 99
Loss = 3.6949e-01, PNorm = 53.8705, GNorm = 4.4782, lr_0 = 8.5461e-04
Validation prc-auc = 0.235264
Epoch 100
Validation prc-auc = 0.208081
Epoch 101
Validation prc-auc = 0.213693
Epoch 102
Validation prc-auc = 0.224297
Epoch 103
Validation prc-auc = 0.224474
Epoch 104
Loss = 4.2102e-01, PNorm = 53.9066, GNorm = 5.1202, lr_0 = 8.4730e-04
Validation prc-auc = 0.214530
Epoch 105
Validation prc-auc = 0.204627
Epoch 106
Validation prc-auc = 0.194915
Epoch 107
Validation prc-auc = 0.187666
Epoch 108
Validation prc-auc = 0.196106
Epoch 109
Loss = 4.1448e-01, PNorm = 53.9444, GNorm = 6.2272, lr_0 = 8.4006e-04
Validation prc-auc = 0.203212
Epoch 110
Validation prc-auc = 0.187918
Epoch 111
Validation prc-auc = 0.184972
Epoch 112
Validation prc-auc = 0.191297
Epoch 113
Validation prc-auc = 0.207006
Epoch 114
Loss = 4.4042e-01, PNorm = 53.9844, GNorm = 4.3437, lr_0 = 8.3288e-04
Validation prc-auc = 0.192013
Epoch 115
Validation prc-auc = 0.193179
Epoch 116
Validation prc-auc = 0.201909
Epoch 117
Validation prc-auc = 0.217110
Epoch 118
Validation prc-auc = 0.205937
Epoch 119
Loss = 3.9031e-01, PNorm = 54.0254, GNorm = 3.8835, lr_0 = 8.2576e-04
Validation prc-auc = 0.210558
Epoch 120
Validation prc-auc = 0.202740
Epoch 121
Validation prc-auc = 0.196770
Epoch 122
Validation prc-auc = 0.196639
Epoch 123
Validation prc-auc = 0.211248
Epoch 124
Loss = 4.1924e-01, PNorm = 54.0678, GNorm = 4.9697, lr_0 = 8.1870e-04
Validation prc-auc = 0.215670
Epoch 125
Validation prc-auc = 0.219147
Epoch 126
Validation prc-auc = 0.205741
Epoch 127
Validation prc-auc = 0.208201
Epoch 128
Validation prc-auc = 0.209911
Epoch 129
Loss = 3.5048e-01, PNorm = 54.1128, GNorm = 6.9400, lr_0 = 8.1170e-04
Validation prc-auc = 0.220781
Epoch 130
Validation prc-auc = 0.217277
Epoch 131
Validation prc-auc = 0.215355
Epoch 132
Validation prc-auc = 0.214138
Epoch 133
Validation prc-auc = 0.188341
Epoch 134
Loss = 3.3389e-01, PNorm = 54.1587, GNorm = 3.5292, lr_0 = 8.0476e-04
Validation prc-auc = 0.165635
Epoch 135
Validation prc-auc = 0.176650
Epoch 136
Validation prc-auc = 0.202118
Epoch 137
Validation prc-auc = 0.218301
Epoch 138
Validation prc-auc = 0.217187
Epoch 139
Loss = 2.6562e-01, PNorm = 54.2051, GNorm = 3.0519, lr_0 = 7.9788e-04
Validation prc-auc = 0.220501
Epoch 140
Validation prc-auc = 0.213733
Epoch 141
Validation prc-auc = 0.218613
Epoch 142
Validation prc-auc = 0.206587
Epoch 143
Validation prc-auc = 0.200624
Epoch 144
Loss = 4.7404e-01, PNorm = 54.2497, GNorm = 5.5973, lr_0 = 7.9106e-04
Validation prc-auc = 0.194241
Epoch 145
Validation prc-auc = 0.185013
Epoch 146
Validation prc-auc = 0.180974
Epoch 147
Validation prc-auc = 0.181500
Epoch 148
Validation prc-auc = 0.163720
Epoch 149
Loss = 3.4128e-01, PNorm = 54.2907, GNorm = 4.0029, lr_0 = 7.8430e-04
Validation prc-auc = 0.159364
Epoch 150
Validation prc-auc = 0.191386
Epoch 151
Validation prc-auc = 0.207062
Epoch 152
Validation prc-auc = 0.203410
Epoch 153
Validation prc-auc = 0.201735
Epoch 154
Loss = 4.4489e-01, PNorm = 54.3327, GNorm = 6.3580, lr_0 = 7.7759e-04
Validation prc-auc = 0.185312
Epoch 155
Validation prc-auc = 0.184222
Epoch 156
Validation prc-auc = 0.186622
Epoch 157
Validation prc-auc = 0.187684
Epoch 158
Validation prc-auc = 0.189215
Epoch 159
Loss = 3.0904e-01, PNorm = 54.3703, GNorm = 3.2935, lr_0 = 7.7095e-04
Validation prc-auc = 0.188968
Epoch 160
Validation prc-auc = 0.168241
Epoch 161
Validation prc-auc = 0.158179
Epoch 162
Validation prc-auc = 0.166635
Epoch 163
Validation prc-auc = 0.176964
Epoch 164
Loss = 2.4164e-01, PNorm = 54.4083, GNorm = 3.9258, lr_0 = 7.6436e-04
Validation prc-auc = 0.184728
Epoch 165
Validation prc-auc = 0.183899
Epoch 166
Validation prc-auc = 0.184119
Epoch 167
Validation prc-auc = 0.187319
Epoch 168
Validation prc-auc = 0.186108
Epoch 169
Loss = 2.8864e-01, PNorm = 54.4450, GNorm = 4.3337, lr_0 = 7.5782e-04
Validation prc-auc = 0.178622
Epoch 170
Validation prc-auc = 0.178826
Epoch 171
Validation prc-auc = 0.177510
Epoch 172
Validation prc-auc = 0.181387
Epoch 173
Validation prc-auc = 0.193749
Epoch 174
Loss = 3.0723e-01, PNorm = 54.4812, GNorm = 4.5446, lr_0 = 7.5134e-04
Validation prc-auc = 0.198547
Epoch 175
Validation prc-auc = 0.204121
Epoch 176
Validation prc-auc = 0.197653
Epoch 177
Validation prc-auc = 0.196217
Epoch 178
Validation prc-auc = 0.189506
Epoch 179
Loss = 2.9663e-01, PNorm = 54.5153, GNorm = 4.7819, lr_0 = 7.4492e-04
Validation prc-auc = 0.191660
Epoch 180
Validation prc-auc = 0.184972
Epoch 181
Validation prc-auc = 0.184731
Epoch 182
Validation prc-auc = 0.185186
Epoch 183
Validation prc-auc = 0.189346
Epoch 184
Loss = 3.3500e-01, PNorm = 54.5471, GNorm = 7.2124, lr_0 = 7.3855e-04
Validation prc-auc = 0.196924
Epoch 185
Validation prc-auc = 0.197424
Epoch 186
Validation prc-auc = 0.200899
Epoch 187
Validation prc-auc = 0.199123
Epoch 188
Validation prc-auc = 0.200219
Epoch 189
Loss = 3.5137e-01, PNorm = 54.5803, GNorm = 5.1429, lr_0 = 7.3224e-04
Validation prc-auc = 0.203993
Epoch 190
Validation prc-auc = 0.199288
Epoch 191
Validation prc-auc = 0.200773
Epoch 192
Validation prc-auc = 0.199178
Epoch 193
Validation prc-auc = 0.184948
Epoch 194
Loss = 4.0444e-01, PNorm = 54.6183, GNorm = 3.9926, lr_0 = 7.2598e-04
Validation prc-auc = 0.174137
Epoch 195
Validation prc-auc = 0.170167
Epoch 196
Validation prc-auc = 0.176178
Epoch 197
Validation prc-auc = 0.192871
Epoch 198
Validation prc-auc = 0.197059
Epoch 199
Loss = 3.4992e-01, PNorm = 54.6544, GNorm = 3.7098, lr_0 = 7.1977e-04
Validation prc-auc = 0.195157
Epoch 200
Validation prc-auc = 0.197855
Epoch 201
Validation prc-auc = 0.199371
Epoch 202
Validation prc-auc = 0.206531
Epoch 203
Validation prc-auc = 0.216656
Epoch 204
Loss = 2.3800e-01, PNorm = 54.6876, GNorm = 3.3391, lr_0 = 7.1362e-04
Validation prc-auc = 0.219092
Epoch 205
Validation prc-auc = 0.221905
Epoch 206
Validation prc-auc = 0.217694
Epoch 207
Validation prc-auc = 0.211620
Epoch 208
Validation prc-auc = 0.208092
Epoch 209
Loss = 3.1940e-01, PNorm = 54.7189, GNorm = 4.1597, lr_0 = 7.0752e-04
Validation prc-auc = 0.212694
Epoch 210
Validation prc-auc = 0.216966
Epoch 211
Validation prc-auc = 0.224977
Epoch 212
Validation prc-auc = 0.222602
Epoch 213
Validation prc-auc = 0.223586
Epoch 214
Loss = 2.6496e-01, PNorm = 54.7553, GNorm = 4.4225, lr_0 = 7.0147e-04
Validation prc-auc = 0.212752
Epoch 215
Validation prc-auc = 0.212846
Epoch 216
Validation prc-auc = 0.216197
Epoch 217
Validation prc-auc = 0.212322
Epoch 218
Validation prc-auc = 0.219551
Epoch 219
Loss = 2.1747e-01, PNorm = 54.7924, GNorm = 3.1735, lr_0 = 6.9548e-04
Validation prc-auc = 0.230408
Epoch 220
Validation prc-auc = 0.223910
Epoch 221
Validation prc-auc = 0.229525
Epoch 222
Validation prc-auc = 0.226540
Epoch 223
Validation prc-auc = 0.220316
Epoch 224
Loss = 2.2680e-01, PNorm = 54.8274, GNorm = 2.4879, lr_0 = 6.8953e-04
Validation prc-auc = 0.222299
Epoch 225
Validation prc-auc = 0.226411
Epoch 226
Validation prc-auc = 0.224556
Epoch 227
Validation prc-auc = 0.220572
Epoch 228
Validation prc-auc = 0.231450
Epoch 229
Loss = 4.0705e-01, PNorm = 54.8635, GNorm = 4.9029, lr_0 = 6.8364e-04
Validation prc-auc = 0.228971
Epoch 230
Validation prc-auc = 0.231519
Epoch 231
Validation prc-auc = 0.229796
Epoch 232
Validation prc-auc = 0.225249
Epoch 233
Validation prc-auc = 0.215808
Epoch 234
Loss = 3.1719e-01, PNorm = 54.8976, GNorm = 5.2278, lr_0 = 6.7779e-04
Validation prc-auc = 0.215249
Epoch 235
Validation prc-auc = 0.208167
Epoch 236
Validation prc-auc = 0.201931
Epoch 237
Validation prc-auc = 0.201342
Epoch 238
Validation prc-auc = 0.197555
Epoch 239
Loss = 2.8739e-01, PNorm = 54.9329, GNorm = 4.0071, lr_0 = 6.7200e-04
Validation prc-auc = 0.197260
Epoch 240
Validation prc-auc = 0.201699
Epoch 241
Validation prc-auc = 0.203617
Epoch 242
Validation prc-auc = 0.193930
Epoch 243
Validation prc-auc = 0.184309
Epoch 244
Loss = 3.3266e-01, PNorm = 54.9708, GNorm = 5.8103, lr_0 = 6.6625e-04
Validation prc-auc = 0.184108
Epoch 245
Validation prc-auc = 0.187111
Epoch 246
Validation prc-auc = 0.192247
Epoch 247
Validation prc-auc = 0.194857
Epoch 248
Validation prc-auc = 0.198093
Epoch 249
Loss = 2.8111e-01, PNorm = 55.0059, GNorm = 4.6127, lr_0 = 6.6056e-04
Validation prc-auc = 0.195252
Epoch 250
Validation prc-auc = 0.187059
Epoch 251
Validation prc-auc = 0.184307
Epoch 252
Validation prc-auc = 0.186248
Epoch 253
Validation prc-auc = 0.186297
Epoch 254
Loss = 2.5045e-01, PNorm = 55.0389, GNorm = 6.0891, lr_0 = 6.5491e-04
Validation prc-auc = 0.197098
Epoch 255
Validation prc-auc = 0.201681
Epoch 256
Validation prc-auc = 0.205453
Epoch 257
Validation prc-auc = 0.195326
Epoch 258
Validation prc-auc = 0.192209
Epoch 259
Loss = 2.5838e-01, PNorm = 55.0732, GNorm = 4.2287, lr_0 = 6.4931e-04
Validation prc-auc = 0.189492
Epoch 260
Validation prc-auc = 0.182271
Epoch 261
Validation prc-auc = 0.182173
Epoch 262
Validation prc-auc = 0.193347
Epoch 263
Validation prc-auc = 0.198973
Epoch 264
Loss = 1.8300e-01, PNorm = 55.1067, GNorm = 1.9420, lr_0 = 6.4376e-04
Validation prc-auc = 0.198447
Epoch 265
Validation prc-auc = 0.199499
Epoch 266
Validation prc-auc = 0.202114
Epoch 267
Validation prc-auc = 0.201148
Epoch 268
Validation prc-auc = 0.194576
Epoch 269
Loss = 3.0885e-01, PNorm = 55.1392, GNorm = 6.5954, lr_0 = 6.3826e-04
Validation prc-auc = 0.178798
Epoch 270
Validation prc-auc = 0.178782
Epoch 271
Validation prc-auc = 0.184076
Epoch 272
Validation prc-auc = 0.183240
Epoch 273
Validation prc-auc = 0.188388
Epoch 274
Loss = 2.2538e-01, PNorm = 55.1741, GNorm = 3.8877, lr_0 = 6.3280e-04
Validation prc-auc = 0.200612
Epoch 275
Validation prc-auc = 0.199310
Epoch 276
Validation prc-auc = 0.199617
Epoch 277
Validation prc-auc = 0.193411
Epoch 278
Validation prc-auc = 0.190763
Epoch 279
Loss = 2.3252e-01, PNorm = 55.2097, GNorm = 3.5486, lr_0 = 6.2739e-04
Validation prc-auc = 0.195394
Epoch 280
Validation prc-auc = 0.208528
Epoch 281
Validation prc-auc = 0.181851
Epoch 282
Validation prc-auc = 0.174785
Epoch 283
Validation prc-auc = 0.173302
Epoch 284
Loss = 2.9403e-01, PNorm = 55.2409, GNorm = 4.5260, lr_0 = 6.2203e-04
Validation prc-auc = 0.186726
Epoch 285
Validation prc-auc = 0.188806
Epoch 286
Validation prc-auc = 0.187005
Epoch 287
Validation prc-auc = 0.190057
Epoch 288
Validation prc-auc = 0.193884
Epoch 289
Loss = 1.8941e-01, PNorm = 55.2695, GNorm = 3.1962, lr_0 = 6.1671e-04
Validation prc-auc = 0.199266
Epoch 290
Validation prc-auc = 0.197344
Epoch 291
Validation prc-auc = 0.186805
Epoch 292
Validation prc-auc = 0.184607
Epoch 293
Validation prc-auc = 0.172522
Epoch 294
Loss = 1.7511e-01, PNorm = 55.2973, GNorm = 2.2819, lr_0 = 6.1144e-04
Validation prc-auc = 0.166713
Epoch 295
Validation prc-auc = 0.161609
Epoch 296
Validation prc-auc = 0.166827
Epoch 297
Validation prc-auc = 0.178679
Epoch 298
Validation prc-auc = 0.188006
Epoch 299
Loss = 1.7003e-01, PNorm = 55.3261, GNorm = 2.6216, lr_0 = 6.0621e-04
Validation prc-auc = 0.200302
Model 0 best validation prc-auc = 0.332960 on epoch 6
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.397366
Ensemble test prc-auc = 0.397366
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.4, inplace=False)
    (1): Linear(in_features=300, out_features=2200, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.4, inplace=False)
    (4): Linear(in_features=2200, out_features=2200, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.4, inplace=False)
    (7): Linear(in_features=2200, out_features=1, bias=True)
  )
)
Number of parameters = 5,506,601
Moving model to cuda
Epoch 0
Validation prc-auc = 0.116209
Epoch 1
Validation prc-auc = 0.155418
Epoch 2
Validation prc-auc = 0.160489
Epoch 3
Validation prc-auc = 0.260930
Epoch 4
Loss = 3.1705e+00, PNorm = 52.2814, GNorm = 42.5959, lr_0 = 6.5000e-04
Validation prc-auc = 0.269078
Epoch 5
Validation prc-auc = 0.330542
Epoch 6
Validation prc-auc = 0.425776
Epoch 7
Validation prc-auc = 0.322823
Epoch 8
Validation prc-auc = 0.283029
Epoch 9
Loss = 3.5312e+00, PNorm = 52.4936, GNorm = 29.6337, lr_0 = 9.9743e-04
Validation prc-auc = 0.328736
Epoch 10
Validation prc-auc = 0.298294
Epoch 11
Validation prc-auc = 0.296532
Epoch 12
Validation prc-auc = 0.293567
Epoch 13
Validation prc-auc = 0.321924
Epoch 14
Loss = 1.3699e+00, PNorm = 52.7396, GNorm = 21.0901, lr_0 = 9.8890e-04
Validation prc-auc = 0.255195
Epoch 15
Validation prc-auc = 0.259613
Epoch 16
Validation prc-auc = 0.284768
Epoch 17
Validation prc-auc = 0.235068
Epoch 18
Validation prc-auc = 0.183032
Epoch 19
Loss = 7.9202e-01, PNorm = 52.9108, GNorm = 11.6067, lr_0 = 9.8045e-04
Validation prc-auc = 0.171374
Epoch 20
Validation prc-auc = 0.192777
Epoch 21
Validation prc-auc = 0.172164
Epoch 22
Validation prc-auc = 0.167024
Epoch 23
Validation prc-auc = 0.242991
Epoch 24
Loss = 6.6726e-01, PNorm = 53.0225, GNorm = 12.0591, lr_0 = 9.7207e-04
Validation prc-auc = 0.277475
Epoch 25
Validation prc-auc = 0.250939
Epoch 26
Validation prc-auc = 0.298347
Epoch 27
Validation prc-auc = 0.271384
Epoch 28
Validation prc-auc = 0.280959
Epoch 29
Loss = 7.5351e-01, PNorm = 53.1053, GNorm = 7.8346, lr_0 = 9.6376e-04
Validation prc-auc = 0.296073
Epoch 30
Validation prc-auc = 0.261075
Epoch 31
Validation prc-auc = 0.243837
Epoch 32
Validation prc-auc = 0.266005
Epoch 33
Validation prc-auc = 0.214070
Epoch 34
Loss = 6.1490e-01, PNorm = 53.1667, GNorm = 5.3727, lr_0 = 9.5552e-04
Validation prc-auc = 0.221707
Epoch 35
Validation prc-auc = 0.246040
Epoch 36
Validation prc-auc = 0.256056
Epoch 37
Validation prc-auc = 0.251336
Epoch 38
Validation prc-auc = 0.309588
Epoch 39
Loss = 5.1278e-01, PNorm = 53.2147, GNorm = 5.9151, lr_0 = 9.4735e-04
Validation prc-auc = 0.305319
Epoch 40
Validation prc-auc = 0.314493
Epoch 41
Validation prc-auc = 0.313874
Epoch 42
Validation prc-auc = 0.294591
Epoch 43
Validation prc-auc = 0.291230
Epoch 44
Loss = 3.7991e-01, PNorm = 53.2624, GNorm = 5.1598, lr_0 = 9.3925e-04
Validation prc-auc = 0.274409
Epoch 45
Validation prc-auc = 0.274626
Epoch 46
Validation prc-auc = 0.271992
Epoch 47
Validation prc-auc = 0.268525
Epoch 48
Validation prc-auc = 0.258842
Epoch 49
Loss = 4.9025e-01, PNorm = 53.3098, GNorm = 5.5225, lr_0 = 9.3122e-04
Validation prc-auc = 0.234178
Epoch 50
Validation prc-auc = 0.169321
Epoch 51
Validation prc-auc = 0.247294
Epoch 52
Validation prc-auc = 0.200119
Epoch 53
Validation prc-auc = 0.214124
Epoch 54
Loss = 5.3164e-01, PNorm = 53.3619, GNorm = 6.3525, lr_0 = 9.2326e-04
Validation prc-auc = 0.200189
Epoch 55
Validation prc-auc = 0.212639
Epoch 56
Validation prc-auc = 0.222475
Epoch 57
Validation prc-auc = 0.222064
Epoch 58
Validation prc-auc = 0.208925
Epoch 59
Loss = 4.0863e-01, PNorm = 53.4148, GNorm = 8.3474, lr_0 = 9.1537e-04
Validation prc-auc = 0.210579
Epoch 60
Validation prc-auc = 0.213406
Epoch 61
Validation prc-auc = 0.218109
Epoch 62
Validation prc-auc = 0.230073
Epoch 63
Validation prc-auc = 0.226501
Epoch 64
Loss = 3.7727e-01, PNorm = 53.4660, GNorm = 5.4920, lr_0 = 9.0754e-04
Validation prc-auc = 0.225865
Epoch 65
Validation prc-auc = 0.222689
Epoch 66
Validation prc-auc = 0.228341
Epoch 67
Validation prc-auc = 0.237798
Epoch 68
Validation prc-auc = 0.292483
Epoch 69
Loss = 2.8844e-01, PNorm = 53.5106, GNorm = 2.6497, lr_0 = 8.9978e-04
Validation prc-auc = 0.273349
Epoch 70
Validation prc-auc = 0.276814
Epoch 71
Validation prc-auc = 0.277396
Epoch 72
Validation prc-auc = 0.247206
Epoch 73
Validation prc-auc = 0.210851
Epoch 74
Loss = 4.7620e-01, PNorm = 53.5532, GNorm = 5.2540, lr_0 = 8.9209e-04
Validation prc-auc = 0.207041
Epoch 75
Validation prc-auc = 0.221357
Epoch 76
Validation prc-auc = 0.222432
Epoch 77
Validation prc-auc = 0.205801
Epoch 78
Validation prc-auc = 0.203394
Epoch 79
Loss = 4.4030e-01, PNorm = 53.5954, GNorm = 7.0380, lr_0 = 8.8447e-04
Validation prc-auc = 0.207541
Epoch 80
Validation prc-auc = 0.193074
Epoch 81
Validation prc-auc = 0.171619
Epoch 82
Validation prc-auc = 0.160974
Epoch 83
Validation prc-auc = 0.167775
Epoch 84
Loss = 4.8466e-01, PNorm = 53.6373, GNorm = 7.0928, lr_0 = 8.7691e-04
Validation prc-auc = 0.178914
Epoch 85
Validation prc-auc = 0.175324
Epoch 86
Validation prc-auc = 0.175403
Epoch 87
Validation prc-auc = 0.171264
Epoch 88
Validation prc-auc = 0.176088
Epoch 89
Loss = 4.4985e-01, PNorm = 53.6809, GNorm = 6.5751, lr_0 = 8.6941e-04
Validation prc-auc = 0.191055
Epoch 90
Validation prc-auc = 0.203039
Epoch 91
Validation prc-auc = 0.210305
Epoch 92
Validation prc-auc = 0.203755
Epoch 93
Validation prc-auc = 0.225917
Epoch 94
Loss = 3.7477e-01, PNorm = 53.7218, GNorm = 3.4123, lr_0 = 8.6198e-04
Validation prc-auc = 0.228626
Epoch 95
Validation prc-auc = 0.211080
Epoch 96
Validation prc-auc = 0.205293
Epoch 97
Validation prc-auc = 0.221112
Epoch 98
Validation prc-auc = 0.210398
Epoch 99
Loss = 2.9592e-01, PNorm = 53.7618, GNorm = 5.0679, lr_0 = 8.5461e-04
Validation prc-auc = 0.198749
Epoch 100
Validation prc-auc = 0.197784
Epoch 101
Validation prc-auc = 0.203036
Epoch 102
Validation prc-auc = 0.191851
Epoch 103
Validation prc-auc = 0.180186
Epoch 104
Loss = 3.0758e-01, PNorm = 53.8013, GNorm = 5.1193, lr_0 = 8.4730e-04
Validation prc-auc = 0.169390
Epoch 105
Validation prc-auc = 0.185326
Epoch 106
Validation prc-auc = 0.208235
Epoch 107
Validation prc-auc = 0.198636
Epoch 108
Validation prc-auc = 0.193083
Epoch 109
Loss = 4.8929e-01, PNorm = 53.8429, GNorm = 6.1221, lr_0 = 8.4006e-04
Validation prc-auc = 0.191371
Epoch 110
Validation prc-auc = 0.178128
Epoch 111
Validation prc-auc = 0.185595
Epoch 112
Validation prc-auc = 0.195337
Epoch 113
Validation prc-auc = 0.191291
Epoch 114
Loss = 3.2433e-01, PNorm = 53.8873, GNorm = 4.2159, lr_0 = 8.3288e-04
Validation prc-auc = 0.188448
Epoch 115
Validation prc-auc = 0.184341
Epoch 116
Validation prc-auc = 0.208098
Epoch 117
Validation prc-auc = 0.216253
Epoch 118
Validation prc-auc = 0.204536
Epoch 119
Loss = 4.0423e-01, PNorm = 53.9385, GNorm = 3.7997, lr_0 = 8.2576e-04
Validation prc-auc = 0.197819
Epoch 120
Validation prc-auc = 0.193749
Epoch 121
Validation prc-auc = 0.192060
Epoch 122
Validation prc-auc = 0.189345
Epoch 123
Validation prc-auc = 0.190835
Epoch 124
Loss = 4.0718e-01, PNorm = 53.9891, GNorm = 3.8665, lr_0 = 8.1870e-04
Validation prc-auc = 0.197883
Epoch 125
Validation prc-auc = 0.193600
Epoch 126
Validation prc-auc = 0.202716
Epoch 127
Validation prc-auc = 0.212722
Epoch 128
Validation prc-auc = 0.209158
Epoch 129
Loss = 3.4294e-01, PNorm = 54.0349, GNorm = 3.0718, lr_0 = 8.1170e-04
Validation prc-auc = 0.199299
Epoch 130
Validation prc-auc = 0.177062
Epoch 131
Validation prc-auc = 0.170146
Epoch 132
Validation prc-auc = 0.175450
Epoch 133
Validation prc-auc = 0.180923
Epoch 134
Loss = 3.8768e-01, PNorm = 54.0788, GNorm = 4.4237, lr_0 = 8.0476e-04
Validation prc-auc = 0.182724
Epoch 135
Validation prc-auc = 0.182954
Epoch 136
Validation prc-auc = 0.181488
Epoch 137
Validation prc-auc = 0.178809
Epoch 138
Validation prc-auc = 0.178786
Epoch 139
Loss = 4.0507e-01, PNorm = 54.1207, GNorm = 4.4301, lr_0 = 7.9788e-04
Validation prc-auc = 0.184955
Epoch 140
Validation prc-auc = 0.184601
Epoch 141
Validation prc-auc = 0.175716
Epoch 142
Validation prc-auc = 0.189404
Epoch 143
Validation prc-auc = 0.180332
Epoch 144
Loss = 3.3089e-01, PNorm = 54.1606, GNorm = 5.6306, lr_0 = 7.9106e-04
Validation prc-auc = 0.144515
Epoch 145
Validation prc-auc = 0.164034
Epoch 146
Validation prc-auc = 0.154385
Epoch 147
Validation prc-auc = 0.156526
Epoch 148
Validation prc-auc = 0.147343
Epoch 149
Loss = 3.9166e-01, PNorm = 54.1995, GNorm = 6.2310, lr_0 = 7.8430e-04
Validation prc-auc = 0.166332
Epoch 150
Validation prc-auc = 0.185151
Epoch 151
Validation prc-auc = 0.194406
Epoch 152
Validation prc-auc = 0.203804
Epoch 153
Validation prc-auc = 0.207912
Epoch 154
Loss = 3.4321e-01, PNorm = 54.2407, GNorm = 5.6956, lr_0 = 7.7759e-04
Validation prc-auc = 0.211884
Epoch 155
Validation prc-auc = 0.215052
Epoch 156
Validation prc-auc = 0.213465
Epoch 157
Validation prc-auc = 0.216925
Epoch 158
Validation prc-auc = 0.208673
Epoch 159
Loss = 2.4806e-01, PNorm = 54.2801, GNorm = 2.8433, lr_0 = 7.7095e-04
Validation prc-auc = 0.214913
Epoch 160
Validation prc-auc = 0.217633
Epoch 161
Validation prc-auc = 0.219215
Epoch 162
Validation prc-auc = 0.220800
Epoch 163
Validation prc-auc = 0.218370
Epoch 164
Loss = 2.9913e-01, PNorm = 54.3188, GNorm = 5.4480, lr_0 = 7.6436e-04
Validation prc-auc = 0.218561
Epoch 165
Validation prc-auc = 0.210308
Epoch 166
Validation prc-auc = 0.221000
Epoch 167
Validation prc-auc = 0.215050
Epoch 168
Validation prc-auc = 0.204159
Epoch 169
Loss = 3.2439e-01, PNorm = 54.3560, GNorm = 4.5478, lr_0 = 7.5782e-04
Validation prc-auc = 0.187416
Epoch 170
Validation prc-auc = 0.186854
Epoch 171
Validation prc-auc = 0.209952
Epoch 172
Validation prc-auc = 0.212180
Epoch 173
Validation prc-auc = 0.209786
Epoch 174
Loss = 2.5391e-01, PNorm = 54.3966, GNorm = 3.3563, lr_0 = 7.5134e-04
Validation prc-auc = 0.205880
Epoch 175
Validation prc-auc = 0.206971
Epoch 176
Validation prc-auc = 0.203251
Epoch 177
Validation prc-auc = 0.207049
Epoch 178
Validation prc-auc = 0.206400
Epoch 179
Loss = 2.9918e-01, PNorm = 54.4354, GNorm = 3.0708, lr_0 = 7.4492e-04
Validation prc-auc = 0.204607
Epoch 180
Validation prc-auc = 0.213796
Epoch 181
Validation prc-auc = 0.209401
Epoch 182
Validation prc-auc = 0.206572
Epoch 183
Validation prc-auc = 0.209861
Epoch 184
Loss = 2.9814e-01, PNorm = 54.4713, GNorm = 3.2204, lr_0 = 7.3855e-04
Validation prc-auc = 0.213116
Epoch 185
Validation prc-auc = 0.218771
Epoch 186
Validation prc-auc = 0.221580
Epoch 187
Validation prc-auc = 0.202094
Epoch 188
Validation prc-auc = 0.209635
Epoch 189
Loss = 2.6845e-01, PNorm = 54.5102, GNorm = 4.0347, lr_0 = 7.3224e-04
Validation prc-auc = 0.210316
Epoch 190
Validation prc-auc = 0.210614
Epoch 191
Validation prc-auc = 0.216453
Epoch 192
Validation prc-auc = 0.220572
Epoch 193
Validation prc-auc = 0.217162
Epoch 194
Loss = 2.6396e-01, PNorm = 54.5491, GNorm = 3.3669, lr_0 = 7.2598e-04
Validation prc-auc = 0.208721
Epoch 195
Validation prc-auc = 0.209480
Epoch 196
Validation prc-auc = 0.209343
Epoch 197
Validation prc-auc = 0.200692
Epoch 198
Validation prc-auc = 0.195425
Epoch 199
Loss = 2.9240e-01, PNorm = 54.5898, GNorm = 4.3413, lr_0 = 7.1977e-04
Validation prc-auc = 0.191056
Epoch 200
Validation prc-auc = 0.199668
Epoch 201
Validation prc-auc = 0.200630
Epoch 202
Validation prc-auc = 0.201291
Epoch 203
Validation prc-auc = 0.201734
Epoch 204
Loss = 3.1409e-01, PNorm = 54.6316, GNorm = 3.1510, lr_0 = 7.1362e-04
Validation prc-auc = 0.205522
Epoch 205
Validation prc-auc = 0.202248
Epoch 206
Validation prc-auc = 0.215485
Epoch 207
Validation prc-auc = 0.222856
Epoch 208
Validation prc-auc = 0.218852
Epoch 209
Loss = 3.0382e-01, PNorm = 54.6727, GNorm = 7.8680, lr_0 = 7.0752e-04
Validation prc-auc = 0.214874
Epoch 210
Validation prc-auc = 0.210461
Epoch 211
Validation prc-auc = 0.199872
Epoch 212
Validation prc-auc = 0.222813
Epoch 213
Validation prc-auc = 0.208638
Epoch 214
Loss = 3.3109e-01, PNorm = 54.7138, GNorm = 6.3320, lr_0 = 7.0147e-04
Validation prc-auc = 0.200867
Epoch 215
Validation prc-auc = 0.202288
Epoch 216
Validation prc-auc = 0.198944
Epoch 217
Validation prc-auc = 0.197477
Epoch 218
Validation prc-auc = 0.210507
Epoch 219
Loss = 3.3840e-01, PNorm = 54.7494, GNorm = 4.4563, lr_0 = 6.9548e-04
Validation prc-auc = 0.205735
Epoch 220
Validation prc-auc = 0.199602
Epoch 221
Validation prc-auc = 0.202547
Epoch 222
Validation prc-auc = 0.188377
Epoch 223
Validation prc-auc = 0.192357
Epoch 224
Loss = 2.8582e-01, PNorm = 54.7840, GNorm = 3.7209, lr_0 = 6.8953e-04
Validation prc-auc = 0.196142
Epoch 225
Validation prc-auc = 0.192987
Epoch 226
Validation prc-auc = 0.190933
Epoch 227
Validation prc-auc = 0.191291
Epoch 228
Validation prc-auc = 0.208998
Epoch 229
Loss = 2.0638e-01, PNorm = 54.8197, GNorm = 2.2271, lr_0 = 6.8364e-04
Validation prc-auc = 0.220199
Epoch 230
Validation prc-auc = 0.220427
Epoch 231
Validation prc-auc = 0.227688
Epoch 232
Validation prc-auc = 0.237213
Epoch 233
Validation prc-auc = 0.236010
Epoch 234
Loss = 2.7543e-01, PNorm = 54.8512, GNorm = 4.3317, lr_0 = 6.7779e-04
Validation prc-auc = 0.239547
Epoch 235
Validation prc-auc = 0.240508
Epoch 236
Validation prc-auc = 0.235455
Epoch 237
Validation prc-auc = 0.233005
Epoch 238
Validation prc-auc = 0.239135
Epoch 239
Loss = 2.8017e-01, PNorm = 54.8837, GNorm = 5.1423, lr_0 = 6.7200e-04
Validation prc-auc = 0.241942
Epoch 240
Validation prc-auc = 0.241008
Epoch 241
Validation prc-auc = 0.233766
Epoch 242
Validation prc-auc = 0.228771
Epoch 243
Validation prc-auc = 0.234294
Epoch 244
Loss = 2.4085e-01, PNorm = 54.9193, GNorm = 4.4085, lr_0 = 6.6625e-04
Validation prc-auc = 0.235886
Epoch 245
Validation prc-auc = 0.231172
Epoch 246
Validation prc-auc = 0.224420
Epoch 247
Validation prc-auc = 0.190772
Epoch 248
Validation prc-auc = 0.179419
Epoch 249
Loss = 1.7929e-01, PNorm = 54.9545, GNorm = 3.5302, lr_0 = 6.6056e-04
Validation prc-auc = 0.171290
Epoch 250
Validation prc-auc = 0.187831
Epoch 251
Validation prc-auc = 0.179758
Epoch 252
Validation prc-auc = 0.193515
Epoch 253
Validation prc-auc = 0.184776
Epoch 254
Loss = 2.9132e-01, PNorm = 54.9895, GNorm = 4.2740, lr_0 = 6.5491e-04
Validation prc-auc = 0.169424
Epoch 255
Validation prc-auc = 0.163377
Epoch 256
Validation prc-auc = 0.162749
Epoch 257
Validation prc-auc = 0.166663
Epoch 258
Validation prc-auc = 0.172078
Epoch 259
Loss = 2.2783e-01, PNorm = 55.0236, GNorm = 3.7873, lr_0 = 6.4931e-04
Validation prc-auc = 0.170196
Epoch 260
Validation prc-auc = 0.168813
Epoch 261
Validation prc-auc = 0.165541
Epoch 262
Validation prc-auc = 0.160248
Epoch 263
Validation prc-auc = 0.167775
Epoch 264
Loss = 2.4279e-01, PNorm = 55.0535, GNorm = 3.9037, lr_0 = 6.4376e-04
Validation prc-auc = 0.172440
Epoch 265
Validation prc-auc = 0.181213
Epoch 266
Validation prc-auc = 0.201506
Epoch 267
Validation prc-auc = 0.204142
Epoch 268
Validation prc-auc = 0.212743
Epoch 269
Loss = 2.9869e-01, PNorm = 55.0844, GNorm = 4.0272, lr_0 = 6.3826e-04
Validation prc-auc = 0.211591
Epoch 270
Validation prc-auc = 0.218769
Epoch 271
Validation prc-auc = 0.225108
Epoch 272
Validation prc-auc = 0.220988
Epoch 273
Validation prc-auc = 0.203763
Epoch 274
Loss = 2.7142e-01, PNorm = 55.1148, GNorm = 5.6780, lr_0 = 6.3280e-04
Validation prc-auc = 0.195689
Epoch 275
Validation prc-auc = 0.211983
Epoch 276
Validation prc-auc = 0.221134
Epoch 277
Validation prc-auc = 0.219138
Epoch 278
Validation prc-auc = 0.214516
Epoch 279
Loss = 1.9311e-01, PNorm = 55.1434, GNorm = 2.5512, lr_0 = 6.2739e-04
Validation prc-auc = 0.215085
Epoch 280
Validation prc-auc = 0.207036
Epoch 281
Validation prc-auc = 0.204324
Epoch 282
Validation prc-auc = 0.201080
Epoch 283
Validation prc-auc = 0.204028
Epoch 284
Loss = 2.6748e-01, PNorm = 55.1732, GNorm = 3.4478, lr_0 = 6.2203e-04
Validation prc-auc = 0.192364
Epoch 285
Validation prc-auc = 0.201791
Epoch 286
Validation prc-auc = 0.209047
Epoch 287
Validation prc-auc = 0.215139
Epoch 288
Validation prc-auc = 0.218380
Epoch 289
Loss = 3.2049e-01, PNorm = 55.2026, GNorm = 4.9711, lr_0 = 6.1671e-04
Validation prc-auc = 0.217295
Epoch 290
Validation prc-auc = 0.204842
Epoch 291
Validation prc-auc = 0.204358
Epoch 292
Validation prc-auc = 0.213123
Epoch 293
Validation prc-auc = 0.217563
Epoch 294
Loss = 2.3420e-01, PNorm = 55.2293, GNorm = 4.7945, lr_0 = 6.1144e-04
Validation prc-auc = 0.217555
Epoch 295
Validation prc-auc = 0.208660
Epoch 296
Validation prc-auc = 0.199851
Epoch 297
Validation prc-auc = 0.195163
Epoch 298
Validation prc-auc = 0.193280
Epoch 299
Loss = 1.9742e-01, PNorm = 55.2526, GNorm = 3.3049, lr_0 = 6.0621e-04
Validation prc-auc = 0.185821
Model 0 best validation prc-auc = 0.425776 on epoch 6
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.334122
Ensemble test prc-auc = 0.334122
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.4, inplace=False)
    (1): Linear(in_features=300, out_features=2200, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.4, inplace=False)
    (4): Linear(in_features=2200, out_features=2200, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.4, inplace=False)
    (7): Linear(in_features=2200, out_features=1, bias=True)
  )
)
Number of parameters = 5,506,601
Moving model to cuda
Epoch 0
Validation prc-auc = 0.101593
Epoch 1
Validation prc-auc = 0.130285
Epoch 2
Validation prc-auc = 0.133035
Epoch 3
Validation prc-auc = 0.202814
Epoch 4
Loss = 3.3639e+00, PNorm = 52.2820, GNorm = 60.9486, lr_0 = 6.5000e-04
Validation prc-auc = 0.187574
Epoch 5
Validation prc-auc = 0.169137
Epoch 6
Validation prc-auc = 0.225978
Epoch 7
Validation prc-auc = 0.293139
Epoch 8
Validation prc-auc = 0.248174
Epoch 9
Loss = 1.4754e+00, PNorm = 52.4886, GNorm = 22.8010, lr_0 = 9.9743e-04
Validation prc-auc = 0.302868
Epoch 10
Validation prc-auc = 0.279272
Epoch 11
Validation prc-auc = 0.236005
Epoch 12
Validation prc-auc = 0.148764
Epoch 13
Validation prc-auc = 0.125291
Epoch 14
Loss = 1.2103e+00, PNorm = 52.7486, GNorm = 20.3661, lr_0 = 9.8890e-04
Validation prc-auc = 0.155761
Epoch 15
Validation prc-auc = 0.189402
Epoch 16
Validation prc-auc = 0.214044
Epoch 17
Validation prc-auc = 0.196132
Epoch 18
Validation prc-auc = 0.227759
Epoch 19
Loss = 1.1793e+00, PNorm = 52.9604, GNorm = 17.9527, lr_0 = 9.8045e-04
Validation prc-auc = 0.252086
Epoch 20
Validation prc-auc = 0.168778
Epoch 21
Validation prc-auc = 0.279131
Epoch 22
Validation prc-auc = 0.271911
Epoch 23
Validation prc-auc = 0.226166
Epoch 24
Loss = 1.9140e+00, PNorm = 53.1058, GNorm = 37.8954, lr_0 = 9.7207e-04
Validation prc-auc = 0.313935
Epoch 25
Validation prc-auc = 0.285388
Epoch 26
Validation prc-auc = 0.377061
Epoch 27
Validation prc-auc = 0.315565
Epoch 28
Validation prc-auc = 0.345670
Epoch 29
Loss = 1.4492e+00, PNorm = 53.2146, GNorm = 29.4158, lr_0 = 9.6376e-04
Validation prc-auc = 0.253608
Epoch 30
Validation prc-auc = 0.275048
Epoch 31
Validation prc-auc = 0.249536
Epoch 32
Validation prc-auc = 0.248583
Epoch 33
Validation prc-auc = 0.256377
Epoch 34
Loss = 9.6176e-01, PNorm = 53.2998, GNorm = 21.0607, lr_0 = 9.5552e-04
Validation prc-auc = 0.259475
Epoch 35
Validation prc-auc = 0.263915
Epoch 36
Validation prc-auc = 0.265496
Epoch 37
Validation prc-auc = 0.321988
Epoch 38
Validation prc-auc = 0.248837
Epoch 39
Loss = 6.0950e-01, PNorm = 53.3668, GNorm = 12.0166, lr_0 = 9.4735e-04
Validation prc-auc = 0.243194
Epoch 40
Validation prc-auc = 0.239232
Epoch 41
Validation prc-auc = 0.225839
Epoch 42
Validation prc-auc = 0.226491
Epoch 43
Validation prc-auc = 0.228527
Epoch 44
Loss = 5.1200e-01, PNorm = 53.4212, GNorm = 5.1377, lr_0 = 9.3925e-04
Validation prc-auc = 0.217208
Epoch 45
Validation prc-auc = 0.217160
Epoch 46
Validation prc-auc = 0.206362
Epoch 47
Validation prc-auc = 0.207865
Epoch 48
Validation prc-auc = 0.202835
Epoch 49
Loss = 4.7034e-01, PNorm = 53.4648, GNorm = 5.3812, lr_0 = 9.3122e-04
Validation prc-auc = 0.196070
Epoch 50
Validation prc-auc = 0.185031
Epoch 51
Validation prc-auc = 0.179754
Epoch 52
Validation prc-auc = 0.187849
Epoch 53
Validation prc-auc = 0.218310
Epoch 54
Loss = 4.0992e-01, PNorm = 53.5067, GNorm = 6.4574, lr_0 = 9.2326e-04
Validation prc-auc = 0.230559
Epoch 55
Validation prc-auc = 0.232652
Epoch 56
Validation prc-auc = 0.231019
Epoch 57
Validation prc-auc = 0.227335
Epoch 58
Validation prc-auc = 0.222645
Epoch 59
Loss = 3.5458e-01, PNorm = 53.5464, GNorm = 5.8953, lr_0 = 9.1537e-04
Validation prc-auc = 0.220052
Epoch 60
Validation prc-auc = 0.227800
Epoch 61
Validation prc-auc = 0.234558
Epoch 62
Validation prc-auc = 0.237607
Epoch 63
Validation prc-auc = 0.237034
Epoch 64
Loss = 4.8715e-01, PNorm = 53.5842, GNorm = 5.4132, lr_0 = 9.0754e-04
Validation prc-auc = 0.238686
Epoch 65
Validation prc-auc = 0.225824
Epoch 66
Validation prc-auc = 0.218098
Epoch 67
Validation prc-auc = 0.232046
Epoch 68
Validation prc-auc = 0.235378
Epoch 69
Loss = 4.5013e-01, PNorm = 53.6240, GNorm = 6.4163, lr_0 = 8.9978e-04
Validation prc-auc = 0.216671
Epoch 70
Validation prc-auc = 0.212250
Epoch 71
Validation prc-auc = 0.210606
Epoch 72
Validation prc-auc = 0.213996
Epoch 73
Validation prc-auc = 0.215380
Epoch 74
Loss = 5.0935e-01, PNorm = 53.6644, GNorm = 5.7447, lr_0 = 8.9209e-04
Validation prc-auc = 0.210547
Epoch 75
Validation prc-auc = 0.220334
Epoch 76
Validation prc-auc = 0.242237
Epoch 77
Validation prc-auc = 0.264421
Epoch 78
Validation prc-auc = 0.273433
Epoch 79
Loss = 3.8278e-01, PNorm = 53.7076, GNorm = 4.1398, lr_0 = 8.8447e-04
Validation prc-auc = 0.269824
Epoch 80
Validation prc-auc = 0.245196
Epoch 81
Validation prc-auc = 0.235133
Epoch 82
Validation prc-auc = 0.238323
Epoch 83
Validation prc-auc = 0.233190
Epoch 84
Loss = 3.8513e-01, PNorm = 53.7476, GNorm = 5.4387, lr_0 = 8.7691e-04
Validation prc-auc = 0.227713
Epoch 85
Validation prc-auc = 0.225873
Epoch 86
Validation prc-auc = 0.229819
Epoch 87
Validation prc-auc = 0.233082
Epoch 88
Validation prc-auc = 0.236013
Epoch 89
Loss = 4.1065e-01, PNorm = 53.7887, GNorm = 4.3487, lr_0 = 8.6941e-04
Validation prc-auc = 0.238612
Epoch 90
Validation prc-auc = 0.245280
Epoch 91
Validation prc-auc = 0.260947
Epoch 92
Validation prc-auc = 0.261761
Epoch 93
Validation prc-auc = 0.243168
Epoch 94
Loss = 4.6937e-01, PNorm = 53.8322, GNorm = 4.7581, lr_0 = 8.6198e-04
Validation prc-auc = 0.242440
Epoch 95
Validation prc-auc = 0.245856
Epoch 96
Validation prc-auc = 0.341044
Epoch 97
Validation prc-auc = 0.303111
Epoch 98
Validation prc-auc = 0.228442
Epoch 99
Loss = 3.9377e-01, PNorm = 53.8745, GNorm = 4.3892, lr_0 = 8.5461e-04
Validation prc-auc = 0.210745
Epoch 100
Validation prc-auc = 0.196763
Epoch 101
Validation prc-auc = 0.192007
Epoch 102
Validation prc-auc = 0.190748
Epoch 103
Validation prc-auc = 0.198973
Epoch 104
Loss = 4.1352e-01, PNorm = 53.9158, GNorm = 6.3480, lr_0 = 8.4730e-04
Validation prc-auc = 0.210223
Epoch 105
Validation prc-auc = 0.217103
Epoch 106
Validation prc-auc = 0.226885
Epoch 107
Validation prc-auc = 0.207118
Epoch 108
Validation prc-auc = 0.204713
Epoch 109
Loss = 3.1579e-01, PNorm = 53.9612, GNorm = 3.7578, lr_0 = 8.4006e-04
Validation prc-auc = 0.198685
Epoch 110
Validation prc-auc = 0.201200
Epoch 111
Validation prc-auc = 0.194166
Epoch 112
Validation prc-auc = 0.193377
Epoch 113
Validation prc-auc = 0.188353
Epoch 114
Loss = 3.7590e-01, PNorm = 54.0075, GNorm = 4.7090, lr_0 = 8.3288e-04
Validation prc-auc = 0.182956
Epoch 115
Validation prc-auc = 0.187894
Epoch 116
Validation prc-auc = 0.183421
Epoch 117
Validation prc-auc = 0.190928
Epoch 118
Validation prc-auc = 0.192039
Epoch 119
Loss = 4.1354e-01, PNorm = 54.0494, GNorm = 5.3507, lr_0 = 8.2576e-04
Validation prc-auc = 0.207312
Epoch 120
Validation prc-auc = 0.211382
Epoch 121
Validation prc-auc = 0.216575
Epoch 122
Validation prc-auc = 0.201707
Epoch 123
Validation prc-auc = 0.190864
Epoch 124
Loss = 4.1730e-01, PNorm = 54.0918, GNorm = 4.3554, lr_0 = 8.1870e-04
Validation prc-auc = 0.185304
Epoch 125
Validation prc-auc = 0.192823
Epoch 126
Validation prc-auc = 0.198158
Epoch 127
Validation prc-auc = 0.212262
Epoch 128
Validation prc-auc = 0.219191
Epoch 129
Loss = 3.8100e-01, PNorm = 54.1330, GNorm = 4.5937, lr_0 = 8.1170e-04
Validation prc-auc = 0.213203
Epoch 130
Validation prc-auc = 0.211350
Epoch 131
Validation prc-auc = 0.222718
Epoch 132
Validation prc-auc = 0.218955
Epoch 133
Validation prc-auc = 0.219664
Epoch 134
Loss = 3.7715e-01, PNorm = 54.1765, GNorm = 8.3513, lr_0 = 8.0476e-04
Validation prc-auc = 0.216888
Epoch 135
Validation prc-auc = 0.223890
Epoch 136
Validation prc-auc = 0.228642
Epoch 137
Validation prc-auc = 0.228997
Epoch 138
Validation prc-auc = 0.211813
Epoch 139
Loss = 3.0911e-01, PNorm = 54.2192, GNorm = 3.9195, lr_0 = 7.9788e-04
Validation prc-auc = 0.204823
Epoch 140
Validation prc-auc = 0.189843
Epoch 141
Validation prc-auc = 0.193162
Epoch 142
Validation prc-auc = 0.204683
Epoch 143
Validation prc-auc = 0.200579
Epoch 144
Loss = 2.7874e-01, PNorm = 54.2571, GNorm = 3.4504, lr_0 = 7.9106e-04
Validation prc-auc = 0.205121
Epoch 145
Validation prc-auc = 0.198565
Epoch 146
Validation prc-auc = 0.205304
Epoch 147
Validation prc-auc = 0.202723
Epoch 148
Validation prc-auc = 0.195477
Epoch 149
Loss = 2.7233e-01, PNorm = 54.2914, GNorm = 4.9420, lr_0 = 7.8430e-04
Validation prc-auc = 0.198236
Epoch 150
Validation prc-auc = 0.190941
Epoch 151
Validation prc-auc = 0.187358
Epoch 152
Validation prc-auc = 0.187607
Epoch 153
Validation prc-auc = 0.194130
Epoch 154
Loss = 3.7130e-01, PNorm = 54.3276, GNorm = 4.6708, lr_0 = 7.7759e-04
Validation prc-auc = 0.212705
Epoch 155
Validation prc-auc = 0.232295
Epoch 156
Validation prc-auc = 0.229478
Epoch 157
Validation prc-auc = 0.210700
Epoch 158
Validation prc-auc = 0.213105
Epoch 159
Loss = 2.0043e-01, PNorm = 54.3652, GNorm = 3.1770, lr_0 = 7.7095e-04
Validation prc-auc = 0.209350
Epoch 160
Validation prc-auc = 0.214418
Epoch 161
Validation prc-auc = 0.198357
Epoch 162
Validation prc-auc = 0.195062
Epoch 163
Validation prc-auc = 0.202696
Epoch 164
Loss = 3.9353e-01, PNorm = 54.4007, GNorm = 4.7537, lr_0 = 7.6436e-04
Validation prc-auc = 0.187895
Epoch 165
Validation prc-auc = 0.174961
Epoch 166
Validation prc-auc = 0.175403
Epoch 167
Validation prc-auc = 0.183259
Epoch 168
Validation prc-auc = 0.185254
Epoch 169
Loss = 2.2219e-01, PNorm = 54.4387, GNorm = 3.0169, lr_0 = 7.5782e-04
Validation prc-auc = 0.180162
Epoch 170
Validation prc-auc = 0.188354
Epoch 171
Validation prc-auc = 0.215102
Epoch 172
Validation prc-auc = 0.233097
Epoch 173
Validation prc-auc = 0.242628
Epoch 174
Loss = 2.6446e-01, PNorm = 54.4784, GNorm = 2.5888, lr_0 = 7.5134e-04
Validation prc-auc = 0.244920
Epoch 175
Validation prc-auc = 0.244093
Epoch 176
Validation prc-auc = 0.219803
Epoch 177
Validation prc-auc = 0.198391
Epoch 178
Validation prc-auc = 0.188039
Epoch 179
Loss = 3.3640e-01, PNorm = 54.5202, GNorm = 3.4405, lr_0 = 7.4492e-04
Validation prc-auc = 0.169701
Epoch 180
Validation prc-auc = 0.164051
Epoch 181
Validation prc-auc = 0.167332
Epoch 182
Validation prc-auc = 0.165861
Epoch 183
Validation prc-auc = 0.183866
Epoch 184
Loss = 3.2989e-01, PNorm = 54.5599, GNorm = 4.6141, lr_0 = 7.3855e-04
Validation prc-auc = 0.195409
Epoch 185
Validation prc-auc = 0.210263
Epoch 186
Validation prc-auc = 0.216468
Epoch 187
Validation prc-auc = 0.218609
Epoch 188
Validation prc-auc = 0.221824
Epoch 189
Loss = 3.5552e-01, PNorm = 54.5952, GNorm = 5.4653, lr_0 = 7.3224e-04
Validation prc-auc = 0.213910
Epoch 190
Validation prc-auc = 0.214907
Epoch 191
Validation prc-auc = 0.225959
Epoch 192
Validation prc-auc = 0.216780
Epoch 193
Validation prc-auc = 0.216455
Epoch 194
Loss = 3.0401e-01, PNorm = 54.6272, GNorm = 4.1808, lr_0 = 7.2598e-04
Validation prc-auc = 0.229743
Epoch 195
Validation prc-auc = 0.228801
Epoch 196
Validation prc-auc = 0.225171
Epoch 197
Validation prc-auc = 0.225773
Epoch 198
Validation prc-auc = 0.236355
Epoch 199
Loss = 4.0599e-01, PNorm = 54.6592, GNorm = 6.5131, lr_0 = 7.1977e-04
Validation prc-auc = 0.239596
Epoch 200
Validation prc-auc = 0.236310
Epoch 201
Validation prc-auc = 0.232487
Epoch 202
Validation prc-auc = 0.220651
Epoch 203
Validation prc-auc = 0.219032
Epoch 204
Loss = 2.9941e-01, PNorm = 54.6917, GNorm = 4.7121, lr_0 = 7.1362e-04
Validation prc-auc = 0.210142
Epoch 205
Validation prc-auc = 0.201312
Epoch 206
Validation prc-auc = 0.209873
Epoch 207
Validation prc-auc = 0.222077
Epoch 208
Validation prc-auc = 0.238846
Epoch 209
Loss = 3.0230e-01, PNorm = 54.7240, GNorm = 4.3536, lr_0 = 7.0752e-04
Validation prc-auc = 0.249944
Epoch 210
Validation prc-auc = 0.263128
Epoch 211
Validation prc-auc = 0.263305
Epoch 212
Validation prc-auc = 0.250583
Epoch 213
Validation prc-auc = 0.251438
Epoch 214
Loss = 2.5560e-01, PNorm = 54.7576, GNorm = 4.0354, lr_0 = 7.0147e-04
Validation prc-auc = 0.246065
Epoch 215
Validation prc-auc = 0.238831
Epoch 216
Validation prc-auc = 0.219771
Epoch 217
Validation prc-auc = 0.203704
Epoch 218
Validation prc-auc = 0.205090
Epoch 219
Loss = 3.0372e-01, PNorm = 54.7907, GNorm = 3.6621, lr_0 = 6.9548e-04
Validation prc-auc = 0.208446
Epoch 220
Validation prc-auc = 0.210054
Epoch 221
Validation prc-auc = 0.209066
Epoch 222
Validation prc-auc = 0.201700
Epoch 223
Validation prc-auc = 0.204474
Epoch 224
Loss = 2.0963e-01, PNorm = 54.8270, GNorm = 4.5677, lr_0 = 6.8953e-04
Validation prc-auc = 0.200640
Epoch 225
Validation prc-auc = 0.195161
Epoch 226
Validation prc-auc = 0.195017
Epoch 227
Validation prc-auc = 0.189018
Epoch 228
Validation prc-auc = 0.196826
Epoch 229
Loss = 2.7076e-01, PNorm = 54.8611, GNorm = 4.8305, lr_0 = 6.8364e-04
Validation prc-auc = 0.197757
Epoch 230
Validation prc-auc = 0.217811
Epoch 231
Validation prc-auc = 0.208576
Epoch 232
Validation prc-auc = 0.222588
Epoch 233
Validation prc-auc = 0.230673
Epoch 234
Loss = 3.9334e-01, PNorm = 54.8948, GNorm = 5.8088, lr_0 = 6.7779e-04
Validation prc-auc = 0.230649
Epoch 235
Validation prc-auc = 0.233522
Epoch 236
Validation prc-auc = 0.237688
Epoch 237
Validation prc-auc = 0.225644
Epoch 238
Validation prc-auc = 0.212262
Epoch 239
Loss = 2.6863e-01, PNorm = 54.9302, GNorm = 4.1824, lr_0 = 6.7200e-04
Validation prc-auc = 0.209560
Epoch 240
Validation prc-auc = 0.210227
Epoch 241
Validation prc-auc = 0.205685
Epoch 242
Validation prc-auc = 0.208794
Epoch 243
Validation prc-auc = 0.197977
Epoch 244
Loss = 2.4131e-01, PNorm = 54.9653, GNorm = 4.3448, lr_0 = 6.6625e-04
Validation prc-auc = 0.199333
Epoch 245
Validation prc-auc = 0.198948
Epoch 246
Validation prc-auc = 0.209255
Epoch 247
Validation prc-auc = 0.220086
Epoch 248
Validation prc-auc = 0.220306
Epoch 249
Loss = 2.5066e-01, PNorm = 54.9984, GNorm = 3.1095, lr_0 = 6.6056e-04
Validation prc-auc = 0.218193
Epoch 250
Validation prc-auc = 0.218871
Epoch 251
Validation prc-auc = 0.225204
Epoch 252
Validation prc-auc = 0.215436
Epoch 253
Validation prc-auc = 0.218880
Epoch 254
Loss = 2.1092e-01, PNorm = 55.0336, GNorm = 3.9027, lr_0 = 6.5491e-04
Validation prc-auc = 0.224425
Epoch 255
Validation prc-auc = 0.215768
Epoch 256
Validation prc-auc = 0.214399
Epoch 257
Validation prc-auc = 0.210431
Epoch 258
Validation prc-auc = 0.215887
Epoch 259
Loss = 1.9651e-01, PNorm = 55.0636, GNorm = 4.1659, lr_0 = 6.4931e-04
Validation prc-auc = 0.239703
Epoch 260
Validation prc-auc = 0.228299
Epoch 261
Validation prc-auc = 0.213041
Epoch 262
Validation prc-auc = 0.196948
Epoch 263
Validation prc-auc = 0.198333
Epoch 264
Loss = 2.3988e-01, PNorm = 55.0940, GNorm = 3.0703, lr_0 = 6.4376e-04
Validation prc-auc = 0.202341
Epoch 265
Validation prc-auc = 0.206078
Epoch 266
Validation prc-auc = 0.205824
Epoch 267
Validation prc-auc = 0.206473
Epoch 268
Validation prc-auc = 0.212614
Epoch 269
Loss = 2.6057e-01, PNorm = 55.1266, GNorm = 3.7296, lr_0 = 6.3826e-04
Validation prc-auc = 0.208563
Epoch 270
Validation prc-auc = 0.206978
Epoch 271
Validation prc-auc = 0.210630
Epoch 272
Validation prc-auc = 0.201995
Epoch 273
Validation prc-auc = 0.199313
Epoch 274
Loss = 2.2361e-01, PNorm = 55.1562, GNorm = 4.7344, lr_0 = 6.3280e-04
Validation prc-auc = 0.199324
Epoch 275
Validation prc-auc = 0.194872
Epoch 276
Validation prc-auc = 0.189959
Epoch 277
Validation prc-auc = 0.195713
Epoch 278
Validation prc-auc = 0.225444
Epoch 279
Loss = 2.9543e-01, PNorm = 55.1847, GNorm = 4.4761, lr_0 = 6.2739e-04
Validation prc-auc = 0.226486
Epoch 280
Validation prc-auc = 0.215821
Epoch 281
Validation prc-auc = 0.209925
Epoch 282
Validation prc-auc = 0.221444
Epoch 283
Validation prc-auc = 0.218450
Epoch 284
Loss = 3.6645e-01, PNorm = 55.2169, GNorm = 6.3274, lr_0 = 6.2203e-04
Validation prc-auc = 0.223884
Epoch 285
Validation prc-auc = 0.224174
Epoch 286
Validation prc-auc = 0.219960
Epoch 287
Validation prc-auc = 0.220462
Epoch 288
Validation prc-auc = 0.224608
Epoch 289
Loss = 2.3351e-01, PNorm = 55.2510, GNorm = 5.2395, lr_0 = 6.1671e-04
Validation prc-auc = 0.221696
Epoch 290
Validation prc-auc = 0.223018
Epoch 291
Validation prc-auc = 0.228828
Epoch 292
Validation prc-auc = 0.238166
Epoch 293
Validation prc-auc = 0.232950
Epoch 294
Loss = 1.8507e-01, PNorm = 55.2824, GNorm = 2.5550, lr_0 = 6.1144e-04
Validation prc-auc = 0.237655
Epoch 295
Validation prc-auc = 0.245977
Epoch 296
Validation prc-auc = 0.226405
Epoch 297
Validation prc-auc = 0.230918
Epoch 298
Validation prc-auc = 0.233332
Epoch 299
Loss = 1.7975e-01, PNorm = 55.3105, GNorm = 2.4184, lr_0 = 6.0621e-04
Validation prc-auc = 0.232402
Model 0 best validation prc-auc = 0.377061 on epoch 26
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.269177
Ensemble test prc-auc = 0.269177
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.4, inplace=False)
    (1): Linear(in_features=300, out_features=2200, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.4, inplace=False)
    (4): Linear(in_features=2200, out_features=2200, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.4, inplace=False)
    (7): Linear(in_features=2200, out_features=1, bias=True)
  )
)
Number of parameters = 5,506,601
Moving model to cuda
Epoch 0
Validation prc-auc = 0.106843
Epoch 1
Validation prc-auc = 0.138348
Epoch 2
Validation prc-auc = 0.218397
Epoch 3
Validation prc-auc = 0.285376
Epoch 4
Loss = 2.8466e+00, PNorm = 52.2841, GNorm = 40.7188, lr_0 = 6.5000e-04
Validation prc-auc = 0.303931
Epoch 5
Validation prc-auc = 0.302844
Epoch 6
Validation prc-auc = 0.294161
Epoch 7
Validation prc-auc = 0.278698
Epoch 8
Validation prc-auc = 0.255611
Epoch 9
Loss = 1.7544e+00, PNorm = 52.5022, GNorm = 23.7981, lr_0 = 9.9743e-04
Validation prc-auc = 0.181760
Epoch 10
Validation prc-auc = 0.159847
Epoch 11
Validation prc-auc = 0.127114
Epoch 12
Validation prc-auc = 0.194804
Epoch 13
Validation prc-auc = 0.276782
Epoch 14
Loss = 1.9843e+00, PNorm = 52.7639, GNorm = 40.2793, lr_0 = 9.8890e-04
Validation prc-auc = 0.338303
Epoch 15
Validation prc-auc = 0.380559
Epoch 16
Validation prc-auc = 0.399922
Epoch 17
Validation prc-auc = 0.324842
Epoch 18
Validation prc-auc = 0.236459
Epoch 19
Loss = 1.6705e+00, PNorm = 52.9730, GNorm = 19.0689, lr_0 = 9.8045e-04
Validation prc-auc = 0.203614
Epoch 20
Validation prc-auc = 0.210753
Epoch 21
Validation prc-auc = 0.195762
Epoch 22
Validation prc-auc = 0.240821
Epoch 23
Validation prc-auc = 0.274197
Epoch 24
Loss = 1.4107e+00, PNorm = 53.1297, GNorm = 18.1630, lr_0 = 9.7207e-04
Validation prc-auc = 0.386035
Epoch 25
Validation prc-auc = 0.400565
Epoch 26
Validation prc-auc = 0.290738
Epoch 27
Validation prc-auc = 0.257882
Epoch 28
Validation prc-auc = 0.221340
Epoch 29
Loss = 9.8131e-01, PNorm = 53.2476, GNorm = 11.4759, lr_0 = 9.6376e-04
Validation prc-auc = 0.156769
Epoch 30
Validation prc-auc = 0.180528
Epoch 31
Validation prc-auc = 0.173461
Epoch 32
Validation prc-auc = 0.160963
Epoch 33
Validation prc-auc = 0.155114
Epoch 34
Loss = 1.0832e+00, PNorm = 53.3370, GNorm = 20.9283, lr_0 = 9.5552e-04
Validation prc-auc = 0.165579
Epoch 35
Validation prc-auc = 0.168890
Epoch 36
Validation prc-auc = 0.172311
Epoch 37
Validation prc-auc = 0.173234
Epoch 38
Validation prc-auc = 0.181881
Epoch 39
Loss = 7.3191e-01, PNorm = 53.4098, GNorm = 16.2513, lr_0 = 9.4735e-04
Validation prc-auc = 0.212087
Epoch 40
Validation prc-auc = 0.209930
Epoch 41
Validation prc-auc = 0.209868
Epoch 42
Validation prc-auc = 0.250111
Epoch 43
Validation prc-auc = 0.252214
Epoch 44
Loss = 6.2065e-01, PNorm = 53.4719, GNorm = 15.7250, lr_0 = 9.3925e-04
Validation prc-auc = 0.276481
Epoch 45
Validation prc-auc = 0.248360
Epoch 46
Validation prc-auc = 0.279540
Epoch 47
Validation prc-auc = 0.270537
Epoch 48
Validation prc-auc = 0.384232
Epoch 49
Loss = 5.5237e-01, PNorm = 53.5248, GNorm = 16.3542, lr_0 = 9.3122e-04
Validation prc-auc = 0.409028
Epoch 50
Validation prc-auc = 0.308545
Epoch 51
Validation prc-auc = 0.289513
Epoch 52
Validation prc-auc = 0.297490
Epoch 53
Validation prc-auc = 0.259894
Epoch 54
Loss = 4.9894e-01, PNorm = 53.5738, GNorm = 6.8763, lr_0 = 9.2326e-04
Validation prc-auc = 0.223896
Epoch 55
Validation prc-auc = 0.233538
Epoch 56
Validation prc-auc = 0.250004
Epoch 57
Validation prc-auc = 0.243986
Epoch 58
Validation prc-auc = 0.236804
Epoch 59
Loss = 3.9977e-01, PNorm = 53.6202, GNorm = 7.1997, lr_0 = 9.1537e-04
Validation prc-auc = 0.249499
Epoch 60
Validation prc-auc = 0.299009
Epoch 61
Validation prc-auc = 0.328804
Epoch 62
Validation prc-auc = 0.298028
Epoch 63
Validation prc-auc = 0.248948
Epoch 64
Loss = 4.9731e-01, PNorm = 53.6610, GNorm = 6.4915, lr_0 = 9.0754e-04
Validation prc-auc = 0.246364
Epoch 65
Validation prc-auc = 0.261301
Epoch 66
Validation prc-auc = 0.259641
Epoch 67
Validation prc-auc = 0.291083
Epoch 68
Validation prc-auc = 0.270432
Epoch 69
Loss = 4.6014e-01, PNorm = 53.6986, GNorm = 7.1064, lr_0 = 8.9978e-04
Validation prc-auc = 0.263787
Epoch 70
Validation prc-auc = 0.249367
Epoch 71
Validation prc-auc = 0.230688
Epoch 72
Validation prc-auc = 0.225508
Epoch 73
Validation prc-auc = 0.216272
Epoch 74
Loss = 3.4254e-01, PNorm = 53.7355, GNorm = 6.7026, lr_0 = 8.9209e-04
Validation prc-auc = 0.228111
Epoch 75
Validation prc-auc = 0.236503
Epoch 76
Validation prc-auc = 0.250676
Epoch 77
Validation prc-auc = 0.241165
Epoch 78
Validation prc-auc = 0.245141
Epoch 79
Loss = 4.1726e-01, PNorm = 53.7721, GNorm = 6.8147, lr_0 = 8.8447e-04
Validation prc-auc = 0.274955
Epoch 80
Validation prc-auc = 0.263136
Epoch 81
Validation prc-auc = 0.259130
Epoch 82
Validation prc-auc = 0.252557
Epoch 83
Validation prc-auc = 0.323171
Epoch 84
Loss = 5.2892e-01, PNorm = 53.8123, GNorm = 11.1314, lr_0 = 8.7691e-04
Validation prc-auc = 0.282229
Epoch 85
Validation prc-auc = 0.205179
Epoch 86
Validation prc-auc = 0.204863
Epoch 87
Validation prc-auc = 0.220910
Epoch 88
Validation prc-auc = 0.226342
Epoch 89
Loss = 5.6400e-01, PNorm = 53.8557, GNorm = 6.1776, lr_0 = 8.6941e-04
Validation prc-auc = 0.223770
Epoch 90
Validation prc-auc = 0.234092
Epoch 91
Validation prc-auc = 0.240515
Epoch 92
Validation prc-auc = 0.231979
Epoch 93
Validation prc-auc = 0.232729
Epoch 94
Loss = 3.4536e-01, PNorm = 53.8967, GNorm = 5.0922, lr_0 = 8.6198e-04
Validation prc-auc = 0.280327
Epoch 95
Validation prc-auc = 0.285771
Epoch 96
Validation prc-auc = 0.284224
Epoch 97
Validation prc-auc = 0.275841
Epoch 98
Validation prc-auc = 0.274658
Epoch 99
Loss = 3.9234e-01, PNorm = 53.9318, GNorm = 5.0352, lr_0 = 8.5461e-04
Validation prc-auc = 0.251184
Epoch 100
Validation prc-auc = 0.237548
Epoch 101
Validation prc-auc = 0.229529
Epoch 102
Validation prc-auc = 0.179672
Epoch 103
Validation prc-auc = 0.171085
Epoch 104
Loss = 3.5081e-01, PNorm = 53.9679, GNorm = 4.3048, lr_0 = 8.4730e-04
Validation prc-auc = 0.173848
Epoch 105
Validation prc-auc = 0.193714
Epoch 106
Validation prc-auc = 0.190564
Epoch 107
Validation prc-auc = 0.203144
Epoch 108
Validation prc-auc = 0.198341
Epoch 109
Loss = 3.4227e-01, PNorm = 54.0043, GNorm = 5.7153, lr_0 = 8.4006e-04
Validation prc-auc = 0.200112
Epoch 110
Validation prc-auc = 0.201852
Epoch 111
Validation prc-auc = 0.203729
Epoch 112
Validation prc-auc = 0.199006
Epoch 113
Validation prc-auc = 0.190013
Epoch 114
Loss = 3.0791e-01, PNorm = 54.0415, GNorm = 4.9338, lr_0 = 8.3288e-04
Validation prc-auc = 0.186153
Epoch 115
Validation prc-auc = 0.228828
Epoch 116
Validation prc-auc = 0.240516
Epoch 117
Validation prc-auc = 0.255905
Epoch 118
Validation prc-auc = 0.203351
Epoch 119
Loss = 4.0487e-01, PNorm = 54.0777, GNorm = 6.0356, lr_0 = 8.2576e-04
Validation prc-auc = 0.192950
Epoch 120
Validation prc-auc = 0.187328
Epoch 121
Validation prc-auc = 0.187771
Epoch 122
Validation prc-auc = 0.190927
Epoch 123
Validation prc-auc = 0.193028
Epoch 124
Loss = 4.0528e-01, PNorm = 54.1111, GNorm = 4.1933, lr_0 = 8.1870e-04
Validation prc-auc = 0.197073
Epoch 125
Validation prc-auc = 0.196804
Epoch 126
Validation prc-auc = 0.202572
Epoch 127
Validation prc-auc = 0.194770
Epoch 128
Validation prc-auc = 0.202557
Epoch 129
Loss = 3.0198e-01, PNorm = 54.1436, GNorm = 3.9749, lr_0 = 8.1170e-04
Validation prc-auc = 0.200666
Epoch 130
Validation prc-auc = 0.199049
Epoch 131
Validation prc-auc = 0.189516
Epoch 132
Validation prc-auc = 0.183524
Epoch 133
Validation prc-auc = 0.190010
Epoch 134
Loss = 2.7900e-01, PNorm = 54.1762, GNorm = 4.4263, lr_0 = 8.0476e-04
Validation prc-auc = 0.200259
Epoch 135
Validation prc-auc = 0.201382
Epoch 136
Validation prc-auc = 0.193919
Epoch 137
Validation prc-auc = 0.196621
Epoch 138
Validation prc-auc = 0.197697
Epoch 139
Loss = 4.4352e-01, PNorm = 54.2092, GNorm = 4.7885, lr_0 = 7.9788e-04
Validation prc-auc = 0.198799
Epoch 140
Validation prc-auc = 0.200674
Epoch 141
Validation prc-auc = 0.200674
Epoch 142
Validation prc-auc = 0.210567
Epoch 143
Validation prc-auc = 0.226126
Epoch 144
Loss = 2.8970e-01, PNorm = 54.2433, GNorm = 5.2788, lr_0 = 7.9106e-04
Validation prc-auc = 0.213585
Epoch 145
Validation prc-auc = 0.214207
Epoch 146
Validation prc-auc = 0.199814
Epoch 147
Validation prc-auc = 0.201980
Epoch 148
Validation prc-auc = 0.202616
Epoch 149
Loss = 2.5628e-01, PNorm = 54.2791, GNorm = 3.8508, lr_0 = 7.8430e-04
Validation prc-auc = 0.196790
Epoch 150
Validation prc-auc = 0.202140
Epoch 151
Validation prc-auc = 0.202198
Epoch 152
Validation prc-auc = 0.223009
Epoch 153
Validation prc-auc = 0.247207
Epoch 154
Loss = 3.8805e-01, PNorm = 54.3133, GNorm = 5.0588, lr_0 = 7.7759e-04
Validation prc-auc = 0.222801
Epoch 155
Validation prc-auc = 0.236181
Epoch 156
Validation prc-auc = 0.238067
Epoch 157
Validation prc-auc = 0.227318
Epoch 158
Validation prc-auc = 0.238423
Epoch 159
Loss = 2.7806e-01, PNorm = 54.3480, GNorm = 3.3493, lr_0 = 7.7095e-04
Validation prc-auc = 0.219266
Epoch 160
Validation prc-auc = 0.207278
Epoch 161
Validation prc-auc = 0.186015
Epoch 162
Validation prc-auc = 0.163202
Epoch 163
Validation prc-auc = 0.148128
Epoch 164
Loss = 3.3083e-01, PNorm = 54.3836, GNorm = 5.1399, lr_0 = 7.6436e-04
Validation prc-auc = 0.164018
Epoch 165
Validation prc-auc = 0.188630
Epoch 166
Validation prc-auc = 0.186470
Epoch 167
Validation prc-auc = 0.181160
Epoch 168
Validation prc-auc = 0.184188
Epoch 169
Loss = 2.8494e-01, PNorm = 54.4198, GNorm = 4.4630, lr_0 = 7.5782e-04
Validation prc-auc = 0.187262
Epoch 170
Validation prc-auc = 0.193616
Epoch 171
Validation prc-auc = 0.203138
Epoch 172
Validation prc-auc = 0.244829
Epoch 173
Validation prc-auc = 0.257869
Epoch 174
Loss = 2.9093e-01, PNorm = 54.4537, GNorm = 4.2306, lr_0 = 7.5134e-04
Validation prc-auc = 0.226796
Epoch 175
Validation prc-auc = 0.227595
Epoch 176
Validation prc-auc = 0.207780
Epoch 177
Validation prc-auc = 0.195711
Epoch 178
Validation prc-auc = 0.188634
Epoch 179
Loss = 2.8720e-01, PNorm = 54.4892, GNorm = 4.8820, lr_0 = 7.4492e-04
Validation prc-auc = 0.190346
Epoch 180
Validation prc-auc = 0.195788
Epoch 181
Validation prc-auc = 0.184667
Epoch 182
Validation prc-auc = 0.239851
Epoch 183
Validation prc-auc = 0.187351
Epoch 184
Loss = 3.2377e-01, PNorm = 54.5275, GNorm = 3.9981, lr_0 = 7.3855e-04
Validation prc-auc = 0.187811
Epoch 185
Validation prc-auc = 0.193764
Epoch 186
Validation prc-auc = 0.197772
Epoch 187
Validation prc-auc = 0.201618
Epoch 188
Validation prc-auc = 0.202917
Epoch 189
Loss = 3.3908e-01, PNorm = 54.5653, GNorm = 6.1664, lr_0 = 7.3224e-04
Validation prc-auc = 0.197887
Epoch 190
Validation prc-auc = 0.198497
Epoch 191
Validation prc-auc = 0.211350
Epoch 192
Validation prc-auc = 0.219907
Epoch 193
Validation prc-auc = 0.213216
Epoch 194
Loss = 2.7956e-01, PNorm = 54.6060, GNorm = 5.6500, lr_0 = 7.2598e-04
Validation prc-auc = 0.216451
Epoch 195
Validation prc-auc = 0.226132
Epoch 196
Validation prc-auc = 0.220554
Epoch 197
Validation prc-auc = 0.220453
Epoch 198
Validation prc-auc = 0.207270
Epoch 199
Loss = 3.8893e-01, PNorm = 54.6433, GNorm = 5.4017, lr_0 = 7.1977e-04
Validation prc-auc = 0.194287
Epoch 200
Validation prc-auc = 0.196826
Epoch 201
Validation prc-auc = 0.169506
Epoch 202
Validation prc-auc = 0.178980
Epoch 203
Validation prc-auc = 0.181266
Epoch 204
Loss = 2.8685e-01, PNorm = 54.6823, GNorm = 3.0843, lr_0 = 7.1362e-04
Validation prc-auc = 0.195333
Epoch 205
Validation prc-auc = 0.205735
Epoch 206
Validation prc-auc = 0.212397
Epoch 207
Validation prc-auc = 0.212420
Epoch 208
Validation prc-auc = 0.211475
Epoch 209
Loss = 3.3950e-01, PNorm = 54.7200, GNorm = 4.1293, lr_0 = 7.0752e-04
Validation prc-auc = 0.213168
Epoch 210
Validation prc-auc = 0.209165
Epoch 211
Validation prc-auc = 0.204089
Epoch 212
Validation prc-auc = 0.216449
Epoch 213
Validation prc-auc = 0.222006
Epoch 214
Loss = 2.6524e-01, PNorm = 54.7542, GNorm = 3.5438, lr_0 = 7.0147e-04
Validation prc-auc = 0.238867
Epoch 215
Validation prc-auc = 0.233620
Epoch 216
Validation prc-auc = 0.235843
Epoch 217
Validation prc-auc = 0.249156
Epoch 218
Validation prc-auc = 0.234541
Epoch 219
Loss = 2.6242e-01, PNorm = 54.7867, GNorm = 3.7475, lr_0 = 6.9548e-04
Validation prc-auc = 0.240952
Epoch 220
Validation prc-auc = 0.221555
Epoch 221
Validation prc-auc = 0.181172
Epoch 222
Validation prc-auc = 0.177830
Epoch 223
Validation prc-auc = 0.187396
Epoch 224
Loss = 3.6974e-01, PNorm = 54.8203, GNorm = 4.4482, lr_0 = 6.8953e-04
Validation prc-auc = 0.198293
Epoch 225
Validation prc-auc = 0.198199
Epoch 226
Validation prc-auc = 0.203538
Epoch 227
Validation prc-auc = 0.212177
Epoch 228
Validation prc-auc = 0.200972
Epoch 229
Loss = 3.1541e-01, PNorm = 54.8506, GNorm = 5.3064, lr_0 = 6.8364e-04
Validation prc-auc = 0.189787
Epoch 230
Validation prc-auc = 0.192699
Epoch 231
Validation prc-auc = 0.213784
Epoch 232
Validation prc-auc = 0.207040
Epoch 233
Validation prc-auc = 0.221126
Epoch 234
Loss = 2.4535e-01, PNorm = 54.8836, GNorm = 3.7529, lr_0 = 6.7779e-04
Validation prc-auc = 0.229910
Epoch 235
Validation prc-auc = 0.234072
Epoch 236
Validation prc-auc = 0.231643
Epoch 237
Validation prc-auc = 0.235677
Epoch 238
Validation prc-auc = 0.240450
Epoch 239
Loss = 3.1329e-01, PNorm = 54.9128, GNorm = 4.8941, lr_0 = 6.7200e-04
Validation prc-auc = 0.241791
Epoch 240
Validation prc-auc = 0.231116
Epoch 241
Validation prc-auc = 0.227062
Epoch 242
Validation prc-auc = 0.210581
Epoch 243
Validation prc-auc = 0.196082
Epoch 244
Loss = 2.2985e-01, PNorm = 54.9399, GNorm = 3.9899, lr_0 = 6.6625e-04
Validation prc-auc = 0.186453
Epoch 245
Validation prc-auc = 0.193630
Epoch 246
Validation prc-auc = 0.198560
Epoch 247
Validation prc-auc = 0.207577
Epoch 248
Validation prc-auc = 0.202170
Epoch 249
Loss = 2.6712e-01, PNorm = 54.9679, GNorm = 4.5267, lr_0 = 6.6056e-04
Validation prc-auc = 0.185559
Epoch 250
Validation prc-auc = 0.183830
Epoch 251
Validation prc-auc = 0.175549
Epoch 252
Validation prc-auc = 0.162831
Epoch 253
Validation prc-auc = 0.159690
Epoch 254
Loss = 2.5971e-01, PNorm = 54.9974, GNorm = 2.5707, lr_0 = 6.5491e-04
Validation prc-auc = 0.158907
Epoch 255
Validation prc-auc = 0.168783
Epoch 256
Validation prc-auc = 0.179964
Epoch 257
Validation prc-auc = 0.181524
Epoch 258
Validation prc-auc = 0.180935
Epoch 259
Loss = 2.3810e-01, PNorm = 55.0267, GNorm = 3.5861, lr_0 = 6.4931e-04
Validation prc-auc = 0.188452
Epoch 260
Validation prc-auc = 0.195373
Epoch 261
Validation prc-auc = 0.208012
Epoch 262
Validation prc-auc = 0.219911
Epoch 263
Validation prc-auc = 0.232273
Epoch 264
Loss = 2.2852e-01, PNorm = 55.0551, GNorm = 3.2836, lr_0 = 6.4376e-04
Validation prc-auc = 0.231992
Epoch 265
Validation prc-auc = 0.227193
Epoch 266
Validation prc-auc = 0.225481
Epoch 267
Validation prc-auc = 0.229875
Epoch 268
Validation prc-auc = 0.229270
Epoch 269
Loss = 2.4241e-01, PNorm = 55.0856, GNorm = 4.9791, lr_0 = 6.3826e-04
Validation prc-auc = 0.217703
Epoch 270
Validation prc-auc = 0.206644
Epoch 271
Validation prc-auc = 0.195749
Epoch 272
Validation prc-auc = 0.190204
Epoch 273
Validation prc-auc = 0.196857
Epoch 274
Loss = 2.6866e-01, PNorm = 55.1154, GNorm = 4.0056, lr_0 = 6.3280e-04
Validation prc-auc = 0.200684
Epoch 275
Validation prc-auc = 0.202836
Epoch 276
Validation prc-auc = 0.200887
Epoch 277
Validation prc-auc = 0.196438
Epoch 278
Validation prc-auc = 0.190816
Epoch 279
Loss = 2.5021e-01, PNorm = 55.1421, GNorm = 3.1713, lr_0 = 6.2739e-04
Validation prc-auc = 0.188284
Epoch 280
Validation prc-auc = 0.191247
Epoch 281
Validation prc-auc = 0.192739
Epoch 282
Validation prc-auc = 0.189439
Epoch 283
Validation prc-auc = 0.188909
Epoch 284
Loss = 1.8661e-01, PNorm = 55.1735, GNorm = 2.9531, lr_0 = 6.2203e-04
Validation prc-auc = 0.182253
Epoch 285
Validation prc-auc = 0.186631
Epoch 286
Validation prc-auc = 0.181553
Epoch 287
Validation prc-auc = 0.171056
Epoch 288
Validation prc-auc = 0.172805
Epoch 289
Loss = 2.5815e-01, PNorm = 55.2047, GNorm = 3.4713, lr_0 = 6.1671e-04
Validation prc-auc = 0.174341
Epoch 290
Validation prc-auc = 0.173673
Epoch 291
Validation prc-auc = 0.179999
Epoch 292
Validation prc-auc = 0.181478
Epoch 293
Validation prc-auc = 0.182934
Epoch 294
Loss = 1.4843e-01, PNorm = 55.2336, GNorm = 2.5791, lr_0 = 6.1144e-04
Validation prc-auc = 0.179941
Epoch 295
Validation prc-auc = 0.179397
Epoch 296
Validation prc-auc = 0.178404
Epoch 297
Validation prc-auc = 0.183984
Epoch 298
Validation prc-auc = 0.186675
Epoch 299
Loss = 1.9571e-01, PNorm = 55.2609, GNorm = 2.2143, lr_0 = 6.0621e-04
Validation prc-auc = 0.187386
Model 0 best validation prc-auc = 0.409028 on epoch 49
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.253608
Ensemble test prc-auc = 0.253608
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.4, inplace=False)
    (1): Linear(in_features=300, out_features=2200, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.4, inplace=False)
    (4): Linear(in_features=2200, out_features=2200, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.4, inplace=False)
    (7): Linear(in_features=2200, out_features=1, bias=True)
  )
)
Number of parameters = 5,506,601
Moving model to cuda
Epoch 0
Validation prc-auc = 0.101541
Epoch 1
Validation prc-auc = 0.177112
Epoch 2
Validation prc-auc = 0.230094
Epoch 3
Validation prc-auc = 0.291903
Epoch 4
Loss = 3.0453e+00, PNorm = 52.2876, GNorm = 26.8222, lr_0 = 6.5000e-04
Validation prc-auc = 0.241179
Epoch 5
Validation prc-auc = 0.225369
Epoch 6
Validation prc-auc = 0.210027
Epoch 7
Validation prc-auc = 0.171303
Epoch 8
Validation prc-auc = 0.162109
Epoch 9
Loss = 1.7555e+00, PNorm = 52.5186, GNorm = 32.0177, lr_0 = 9.9743e-04
Validation prc-auc = 0.152966
Epoch 10
Validation prc-auc = 0.204964
Epoch 11
Validation prc-auc = 0.145021
Epoch 12
Validation prc-auc = 0.216337
Epoch 13
Validation prc-auc = 0.204298
Epoch 14
Loss = 2.0476e+00, PNorm = 52.7972, GNorm = 30.0756, lr_0 = 9.8890e-04
Validation prc-auc = 0.322839
Epoch 15
Validation prc-auc = 0.415979
Epoch 16
Validation prc-auc = 0.210165
Epoch 17
Validation prc-auc = 0.304312
Epoch 18
Validation prc-auc = 0.305438
Epoch 19
Loss = 2.0076e+00, PNorm = 53.0104, GNorm = 32.5741, lr_0 = 9.8045e-04
Validation prc-auc = 0.314042
Epoch 20
Validation prc-auc = 0.305303
Epoch 21
Validation prc-auc = 0.312796
Epoch 22
Validation prc-auc = 0.284227
Epoch 23
Validation prc-auc = 0.274757
Epoch 24
Loss = 1.1818e+00, PNorm = 53.1670, GNorm = 12.7577, lr_0 = 9.7207e-04
Validation prc-auc = 0.345566
Epoch 25
Validation prc-auc = 0.299078
Epoch 26
Validation prc-auc = 0.269296
Epoch 27
Validation prc-auc = 0.273949
Epoch 28
Validation prc-auc = 0.249392
Epoch 29
Loss = 9.3121e-01, PNorm = 53.2811, GNorm = 18.0337, lr_0 = 9.6376e-04
Validation prc-auc = 0.247841
Epoch 30
Validation prc-auc = 0.176471
Epoch 31
Validation prc-auc = 0.195246
Epoch 32
Validation prc-auc = 0.222306
Epoch 33
Validation prc-auc = 0.215309
Epoch 34
Loss = 8.0511e-01, PNorm = 53.3661, GNorm = 13.5797, lr_0 = 9.5552e-04
Validation prc-auc = 0.180141
Epoch 35
Validation prc-auc = 0.214153
Epoch 36
Validation prc-auc = 0.206749
Epoch 37
Validation prc-auc = 0.206571
Epoch 38
Validation prc-auc = 0.193259
Epoch 39
Loss = 7.0978e-01, PNorm = 53.4333, GNorm = 9.4148, lr_0 = 9.4735e-04
Validation prc-auc = 0.176143
Epoch 40
Validation prc-auc = 0.171673
Epoch 41
Validation prc-auc = 0.154963
Epoch 42
Validation prc-auc = 0.150204
Epoch 43
Validation prc-auc = 0.174647
Epoch 44
Loss = 7.5642e-01, PNorm = 53.4884, GNorm = 15.0278, lr_0 = 9.3925e-04
Validation prc-auc = 0.197371
Epoch 45
Validation prc-auc = 0.195953
Epoch 46
Validation prc-auc = 0.175848
Epoch 47
Validation prc-auc = 0.216505
Epoch 48
Validation prc-auc = 0.188479
Epoch 49
Loss = 8.1058e-01, PNorm = 53.5373, GNorm = 14.0571, lr_0 = 9.3122e-04
Validation prc-auc = 0.198925
Epoch 50
Validation prc-auc = 0.232323
Epoch 51
Validation prc-auc = 0.213797
Epoch 52
Validation prc-auc = 0.210500
Epoch 53
Validation prc-auc = 0.183734
Epoch 54
Loss = 5.6187e-01, PNorm = 53.5823, GNorm = 10.8741, lr_0 = 9.2326e-04
Validation prc-auc = 0.200592
Epoch 55
Validation prc-auc = 0.211778
Epoch 56
Validation prc-auc = 0.220961
Epoch 57
Validation prc-auc = 0.199824
Epoch 58
Validation prc-auc = 0.180448
Epoch 59
Loss = 5.3043e-01, PNorm = 53.6229, GNorm = 6.8837, lr_0 = 9.1537e-04
Validation prc-auc = 0.174429
Epoch 60
Validation prc-auc = 0.180827
Epoch 61
Validation prc-auc = 0.182722
Epoch 62
Validation prc-auc = 0.175901
Epoch 63
Validation prc-auc = 0.178994
Epoch 64
Loss = 4.4039e-01, PNorm = 53.6614, GNorm = 6.3919, lr_0 = 9.0754e-04
Validation prc-auc = 0.180184
Epoch 65
Validation prc-auc = 0.170987
Epoch 66
Validation prc-auc = 0.161602
Epoch 67
Validation prc-auc = 0.155143
Epoch 68
Validation prc-auc = 0.151134
Epoch 69
Loss = 3.0778e-01, PNorm = 53.6975, GNorm = 5.4922, lr_0 = 8.9978e-04
Validation prc-auc = 0.154183
Epoch 70
Validation prc-auc = 0.145627
Epoch 71
Validation prc-auc = 0.150546
Epoch 72
Validation prc-auc = 0.171677
Epoch 73
Validation prc-auc = 0.175705
Epoch 74
Loss = 4.4161e-01, PNorm = 53.7353, GNorm = 8.2149, lr_0 = 8.9209e-04
Validation prc-auc = 0.189518
Epoch 75
Validation prc-auc = 0.165936
Epoch 76
Validation prc-auc = 0.175322
Epoch 77
Validation prc-auc = 0.173036
Epoch 78
Validation prc-auc = 0.185707
Epoch 79
Loss = 3.7215e-01, PNorm = 53.7708, GNorm = 4.8977, lr_0 = 8.8447e-04
Validation prc-auc = 0.183253
Epoch 80
Validation prc-auc = 0.189672
Epoch 81
Validation prc-auc = 0.184931
Epoch 82
Validation prc-auc = 0.165549
Epoch 83
Validation prc-auc = 0.171970
Epoch 84
Loss = 5.5095e-01, PNorm = 53.8114, GNorm = 6.7254, lr_0 = 8.7691e-04
Validation prc-auc = 0.194876
Epoch 85
Validation prc-auc = 0.186455
Epoch 86
Validation prc-auc = 0.217689
Epoch 87
Validation prc-auc = 0.206205
Epoch 88
Validation prc-auc = 0.214220
Epoch 89
Loss = 3.8420e-01, PNorm = 53.8568, GNorm = 3.9307, lr_0 = 8.6941e-04
Validation prc-auc = 0.212621
Epoch 90
Validation prc-auc = 0.221851
Epoch 91
Validation prc-auc = 0.207823
Epoch 92
Validation prc-auc = 0.207035
Epoch 93
Validation prc-auc = 0.232861
Epoch 94
Loss = 5.1214e-01, PNorm = 53.8966, GNorm = 8.8923, lr_0 = 8.6198e-04
Validation prc-auc = 0.272323
Epoch 95
Validation prc-auc = 0.285429
Epoch 96
Validation prc-auc = 0.261594
Epoch 97
Validation prc-auc = 0.239472
Epoch 98
Validation prc-auc = 0.239170
Epoch 99
Loss = 3.5549e-01, PNorm = 53.9357, GNorm = 4.8697, lr_0 = 8.5461e-04
Validation prc-auc = 0.229475
Epoch 100
Validation prc-auc = 0.229841
Epoch 101
Validation prc-auc = 0.224428
Epoch 102
Validation prc-auc = 0.214304
Epoch 103
Validation prc-auc = 0.208296
Epoch 104
Loss = 4.3867e-01, PNorm = 53.9714, GNorm = 6.8967, lr_0 = 8.4730e-04
Validation prc-auc = 0.202063
Epoch 105
Validation prc-auc = 0.195513
Epoch 106
Validation prc-auc = 0.201345
Epoch 107
Validation prc-auc = 0.208042
Epoch 108
Validation prc-auc = 0.202226
Epoch 109
Loss = 3.7279e-01, PNorm = 54.0065, GNorm = 4.1482, lr_0 = 8.4006e-04
Validation prc-auc = 0.182196
Epoch 110
Validation prc-auc = 0.172734
Epoch 111
Validation prc-auc = 0.177710
Epoch 112
Validation prc-auc = 0.180241
Epoch 113
Validation prc-auc = 0.188828
Epoch 114
Loss = 2.5642e-01, PNorm = 54.0443, GNorm = 2.6615, lr_0 = 8.3288e-04
Validation prc-auc = 0.185409
Epoch 115
Validation prc-auc = 0.188257
Epoch 116
Validation prc-auc = 0.211497
Epoch 117
Validation prc-auc = 0.198972
Epoch 118
Validation prc-auc = 0.202657
Epoch 119
Loss = 3.2720e-01, PNorm = 54.0807, GNorm = 3.6703, lr_0 = 8.2576e-04
Validation prc-auc = 0.211334
Epoch 120
Validation prc-auc = 0.259213
Epoch 121
Validation prc-auc = 0.268050
Epoch 122
Validation prc-auc = 0.279786
Epoch 123
Validation prc-auc = 0.239025
Epoch 124
Loss = 4.2016e-01, PNorm = 54.1158, GNorm = 4.1469, lr_0 = 8.1870e-04
Validation prc-auc = 0.224284
Epoch 125
Validation prc-auc = 0.221639
Epoch 126
Validation prc-auc = 0.206104
Epoch 127
Validation prc-auc = 0.194057
Epoch 128
Validation prc-auc = 0.184996
Epoch 129
Loss = 3.1846e-01, PNorm = 54.1525, GNorm = 3.2157, lr_0 = 8.1170e-04
Validation prc-auc = 0.163143
Epoch 130
Validation prc-auc = 0.148490
Epoch 131
Validation prc-auc = 0.154875
Epoch 132
Validation prc-auc = 0.172214
Epoch 133
Validation prc-auc = 0.181442
Epoch 134
Loss = 2.8800e-01, PNorm = 54.1927, GNorm = 3.5359, lr_0 = 8.0476e-04
Validation prc-auc = 0.204580
Epoch 135
Validation prc-auc = 0.213691
Epoch 136
Validation prc-auc = 0.211011
Epoch 137
Validation prc-auc = 0.213753
Epoch 138
Validation prc-auc = 0.221807
Epoch 139
Loss = 2.4758e-01, PNorm = 54.2370, GNorm = 4.1557, lr_0 = 7.9788e-04
Validation prc-auc = 0.222904
Epoch 140
Validation prc-auc = 0.231413
Epoch 141
Validation prc-auc = 0.232544
Epoch 142
Validation prc-auc = 0.234263
Epoch 143
Validation prc-auc = 0.229689
Epoch 144
Loss = 2.9079e-01, PNorm = 54.2741, GNorm = 4.4199, lr_0 = 7.9106e-04
Validation prc-auc = 0.219568
Epoch 145
Validation prc-auc = 0.239114
Epoch 146
Validation prc-auc = 0.230175
Epoch 147
Validation prc-auc = 0.211992
Epoch 148
Validation prc-auc = 0.204498
Epoch 149
Loss = 2.8126e-01, PNorm = 54.3103, GNorm = 3.2268, lr_0 = 7.8430e-04
Validation prc-auc = 0.188279
Epoch 150
Validation prc-auc = 0.178571
Epoch 151
Validation prc-auc = 0.173678
Epoch 152
Validation prc-auc = 0.170731
Epoch 153
Validation prc-auc = 0.190256
Epoch 154
Loss = 3.2864e-01, PNorm = 54.3478, GNorm = 5.5532, lr_0 = 7.7759e-04
Validation prc-auc = 0.192534
Epoch 155
Validation prc-auc = 0.201450
Epoch 156
Validation prc-auc = 0.208394
Epoch 157
Validation prc-auc = 0.212517
Epoch 158
Validation prc-auc = 0.210303
Epoch 159
Loss = 3.9620e-01, PNorm = 54.3858, GNorm = 9.1231, lr_0 = 7.7095e-04
Validation prc-auc = 0.206694
Epoch 160
Validation prc-auc = 0.206153
Epoch 161
Validation prc-auc = 0.203718
Epoch 162
Validation prc-auc = 0.195679
Epoch 163
Validation prc-auc = 0.193760
Epoch 164
Loss = 3.5911e-01, PNorm = 54.4203, GNorm = 4.9078, lr_0 = 7.6436e-04
Validation prc-auc = 0.194788
Epoch 165
Validation prc-auc = 0.205467
Epoch 166
Validation prc-auc = 0.200461
Epoch 167
Validation prc-auc = 0.210055
Epoch 168
Validation prc-auc = 0.205469
Epoch 169
Loss = 2.5526e-01, PNorm = 54.4551, GNorm = 3.0694, lr_0 = 7.5782e-04
Validation prc-auc = 0.205981
Epoch 170
Validation prc-auc = 0.199908
Epoch 171
Validation prc-auc = 0.189891
Epoch 172
Validation prc-auc = 0.182705
Epoch 173
Validation prc-auc = 0.181646
Epoch 174
Loss = 2.0210e-01, PNorm = 54.4901, GNorm = 3.8781, lr_0 = 7.5134e-04
Validation prc-auc = 0.192483
Epoch 175
Validation prc-auc = 0.193187
Epoch 176
Validation prc-auc = 0.193928
Epoch 177
Validation prc-auc = 0.201123
Epoch 178
Validation prc-auc = 0.209118
Epoch 179
Loss = 3.5126e-01, PNorm = 54.5231, GNorm = 4.7978, lr_0 = 7.4492e-04
Validation prc-auc = 0.215212
Epoch 180
Validation prc-auc = 0.212864
Epoch 181
Validation prc-auc = 0.209141
Epoch 182
Validation prc-auc = 0.204611
Epoch 183
Validation prc-auc = 0.207865
Epoch 184
Loss = 2.8486e-01, PNorm = 54.5571, GNorm = 4.7859, lr_0 = 7.3855e-04
Validation prc-auc = 0.214780
Epoch 185
Validation prc-auc = 0.210038
Epoch 186
Validation prc-auc = 0.218252
Epoch 187
Validation prc-auc = 0.222227
Epoch 188
Validation prc-auc = 0.206570
Epoch 189
Loss = 2.6239e-01, PNorm = 54.5911, GNorm = 3.7470, lr_0 = 7.3224e-04
Validation prc-auc = 0.205118
Epoch 190
Validation prc-auc = 0.201797
Epoch 191
Validation prc-auc = 0.197956
Epoch 192
Validation prc-auc = 0.187258
Epoch 193
Validation prc-auc = 0.186254
Epoch 194
Loss = 2.1795e-01, PNorm = 54.6256, GNorm = 4.5270, lr_0 = 7.2598e-04
Validation prc-auc = 0.189616
Epoch 195
Validation prc-auc = 0.198669
Epoch 196
Validation prc-auc = 0.219200
Epoch 197
Validation prc-auc = 0.227362
Epoch 198
Validation prc-auc = 0.227744
Epoch 199
Loss = 3.6671e-01, PNorm = 54.6598, GNorm = 6.2872, lr_0 = 7.1977e-04
Validation prc-auc = 0.222187
Epoch 200
Validation prc-auc = 0.224989
Epoch 201
Validation prc-auc = 0.223286
Epoch 202
Validation prc-auc = 0.221185
Epoch 203
Validation prc-auc = 0.217561
Epoch 204
Loss = 3.3898e-01, PNorm = 54.6965, GNorm = 4.9199, lr_0 = 7.1362e-04
Validation prc-auc = 0.212393
Epoch 205
Validation prc-auc = 0.202572
Epoch 206
Validation prc-auc = 0.198748
Epoch 207
Validation prc-auc = 0.200119
Epoch 208
Validation prc-auc = 0.199961
Epoch 209
Loss = 3.2140e-01, PNorm = 54.7292, GNorm = 4.6104, lr_0 = 7.0752e-04
Validation prc-auc = 0.203431
Epoch 210
Validation prc-auc = 0.201484
Epoch 211
Validation prc-auc = 0.209541
Epoch 212
Validation prc-auc = 0.212076
Epoch 213
Validation prc-auc = 0.206017
Epoch 214
Loss = 3.0334e-01, PNorm = 54.7622, GNorm = 5.5484, lr_0 = 7.0147e-04
Validation prc-auc = 0.203155
Epoch 215
Validation prc-auc = 0.197998
Epoch 216
Validation prc-auc = 0.189258
Epoch 217
Validation prc-auc = 0.188474
Epoch 218
Validation prc-auc = 0.194969
Epoch 219
Loss = 2.3091e-01, PNorm = 54.7981, GNorm = 4.4040, lr_0 = 6.9548e-04
Validation prc-auc = 0.195035
Epoch 220
Validation prc-auc = 0.192603
Epoch 221
Validation prc-auc = 0.191161
Epoch 222
Validation prc-auc = 0.196332
Epoch 223
Validation prc-auc = 0.193789
Epoch 224
Loss = 3.0294e-01, PNorm = 54.8313, GNorm = 4.3890, lr_0 = 6.8953e-04
Validation prc-auc = 0.191946
Epoch 225
Validation prc-auc = 0.185560
Epoch 226
Validation prc-auc = 0.189350
Epoch 227
Validation prc-auc = 0.188147
Epoch 228
Validation prc-auc = 0.199751
Epoch 229
Loss = 2.9075e-01, PNorm = 54.8579, GNorm = 5.4776, lr_0 = 6.8364e-04
Validation prc-auc = 0.202837
Epoch 230
Validation prc-auc = 0.200865
Epoch 231
Validation prc-auc = 0.196353
Epoch 232
Validation prc-auc = 0.194280
Epoch 233
Validation prc-auc = 0.197030
Epoch 234
Loss = 2.9757e-01, PNorm = 54.8827, GNorm = 5.7103, lr_0 = 6.7779e-04
Validation prc-auc = 0.201978
Epoch 235
Validation prc-auc = 0.206939
Epoch 236
Validation prc-auc = 0.231582
Epoch 237
Validation prc-auc = 0.239296
Epoch 238
Validation prc-auc = 0.224262
Epoch 239
Loss = 2.7068e-01, PNorm = 54.9131, GNorm = 3.4982, lr_0 = 6.7200e-04
Validation prc-auc = 0.227575
Epoch 240
Validation prc-auc = 0.239787
Epoch 241
Validation prc-auc = 0.233171
Epoch 242
Validation prc-auc = 0.224019
Epoch 243
Validation prc-auc = 0.197590
Epoch 244
Loss = 3.7518e-01, PNorm = 54.9449, GNorm = 4.3068, lr_0 = 6.6625e-04
Validation prc-auc = 0.189742
Epoch 245
Validation prc-auc = 0.183674
Epoch 246
Validation prc-auc = 0.182996
Epoch 247
Validation prc-auc = 0.182931
Epoch 248
Validation prc-auc = 0.200497
Epoch 249
Loss = 2.0458e-01, PNorm = 54.9783, GNorm = 4.0959, lr_0 = 6.6056e-04
Validation prc-auc = 0.198897
Epoch 250
Validation prc-auc = 0.205194
Epoch 251
Validation prc-auc = 0.209170
Epoch 252
Validation prc-auc = 0.223170
Epoch 253
Validation prc-auc = 0.226735
Epoch 254
Loss = 1.8424e-01, PNorm = 55.0132, GNorm = 2.8898, lr_0 = 6.5491e-04
Validation prc-auc = 0.210326
Epoch 255
Validation prc-auc = 0.217825
Epoch 256
Validation prc-auc = 0.206140
Epoch 257
Validation prc-auc = 0.202357
Epoch 258
Validation prc-auc = 0.196066
Epoch 259
Loss = 2.8164e-01, PNorm = 55.0513, GNorm = 4.4735, lr_0 = 6.4931e-04
Validation prc-auc = 0.195716
Epoch 260
Validation prc-auc = 0.187438
Epoch 261
Validation prc-auc = 0.176276
Epoch 262
Validation prc-auc = 0.178098
Epoch 263
Validation prc-auc = 0.180442
Epoch 264
Loss = 3.6572e-01, PNorm = 55.0875, GNorm = 5.0430, lr_0 = 6.4376e-04
Validation prc-auc = 0.179674
Epoch 265
Validation prc-auc = 0.174296
Epoch 266
Validation prc-auc = 0.183163
Epoch 267
Validation prc-auc = 0.187484
Epoch 268
Validation prc-auc = 0.198040
Epoch 269
Loss = 2.1155e-01, PNorm = 55.1196, GNorm = 2.8091, lr_0 = 6.3826e-04
Validation prc-auc = 0.227755
Epoch 270
Validation prc-auc = 0.230441
Epoch 271
Validation prc-auc = 0.240024
Epoch 272
Validation prc-auc = 0.232266
Epoch 273
Validation prc-auc = 0.235496
Epoch 274
Loss = 3.6573e-01, PNorm = 55.1511, GNorm = 4.3256, lr_0 = 6.3280e-04
Validation prc-auc = 0.221653
Epoch 275
Validation prc-auc = 0.213408
Epoch 276
Validation prc-auc = 0.201015
Epoch 277
Validation prc-auc = 0.186607
Epoch 278
Validation prc-auc = 0.178819
Epoch 279
Loss = 1.8288e-01, PNorm = 55.1830, GNorm = 2.2830, lr_0 = 6.2739e-04
Validation prc-auc = 0.182080
Epoch 280
Validation prc-auc = 0.190711
Epoch 281
Validation prc-auc = 0.186853
Epoch 282
Validation prc-auc = 0.189387
Epoch 283
Validation prc-auc = 0.205997
Epoch 284
Loss = 2.5099e-01, PNorm = 55.2136, GNorm = 3.8023, lr_0 = 6.2203e-04
Validation prc-auc = 0.207183
Epoch 285
Validation prc-auc = 0.209514
Epoch 286
Validation prc-auc = 0.208044
Epoch 287
Validation prc-auc = 0.209482
Epoch 288
Validation prc-auc = 0.226910
Epoch 289
Loss = 2.3030e-01, PNorm = 55.2426, GNorm = 2.3832, lr_0 = 6.1671e-04
Validation prc-auc = 0.258123
Epoch 290
Validation prc-auc = 0.268396
Epoch 291
Validation prc-auc = 0.256615
Epoch 292
Validation prc-auc = 0.251219
Epoch 293
Validation prc-auc = 0.221329
Epoch 294
Loss = 2.2150e-01, PNorm = 55.2730, GNorm = 4.4526, lr_0 = 6.1144e-04
Validation prc-auc = 0.192157
Epoch 295
Validation prc-auc = 0.188850
Epoch 296
Validation prc-auc = 0.195090
Epoch 297
Validation prc-auc = 0.191181
Epoch 298
Validation prc-auc = 0.204017
Epoch 299
Loss = 2.2616e-01, PNorm = 55.3068, GNorm = 4.3600, lr_0 = 6.0621e-04
Validation prc-auc = 0.210323
Model 0 best validation prc-auc = 0.415979 on epoch 15
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.344709
Ensemble test prc-auc = 0.344709
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.4, inplace=False)
    (1): Linear(in_features=300, out_features=2200, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.4, inplace=False)
    (4): Linear(in_features=2200, out_features=2200, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.4, inplace=False)
    (7): Linear(in_features=2200, out_features=1, bias=True)
  )
)
Number of parameters = 5,506,601
Moving model to cuda
Epoch 0
Validation prc-auc = 0.105337
Epoch 1
Validation prc-auc = 0.131019
Epoch 2
Validation prc-auc = 0.119268
Epoch 3
Validation prc-auc = 0.217692
Epoch 4
Loss = 2.5106e+00, PNorm = 52.2809, GNorm = 43.5420, lr_0 = 6.5000e-04
Validation prc-auc = 0.252511
Epoch 5
Validation prc-auc = 0.292845
Epoch 6
Validation prc-auc = 0.311310
Epoch 7
Validation prc-auc = 0.366667
Epoch 8
Validation prc-auc = 0.333643
Epoch 9
Loss = 2.2746e+00, PNorm = 52.4893, GNorm = 24.7461, lr_0 = 9.9743e-04
Validation prc-auc = 0.319760
Epoch 10
Validation prc-auc = 0.326629
Epoch 11
Validation prc-auc = 0.328421
Epoch 12
Validation prc-auc = 0.343165
Epoch 13
Validation prc-auc = 0.305730
Epoch 14
Loss = 1.6597e+00, PNorm = 52.7419, GNorm = 31.9632, lr_0 = 9.8890e-04
Validation prc-auc = 0.263009
Epoch 15
Validation prc-auc = 0.215877
Epoch 16
Validation prc-auc = 0.227751
Epoch 17
Validation prc-auc = 0.232981
Epoch 18
Validation prc-auc = 0.210415
Epoch 19
Loss = 1.0171e+00, PNorm = 52.9407, GNorm = 16.5502, lr_0 = 9.8045e-04
Validation prc-auc = 0.235414
Epoch 20
Validation prc-auc = 0.250145
Epoch 21
Validation prc-auc = 0.270830
Epoch 22
Validation prc-auc = 0.242871
Epoch 23
Validation prc-auc = 0.262242
Epoch 24
Loss = 1.0760e+00, PNorm = 53.0850, GNorm = 17.1991, lr_0 = 9.7207e-04
Validation prc-auc = 0.280619
Epoch 25
Validation prc-auc = 0.271845
Epoch 26
Validation prc-auc = 0.267614
Epoch 27
Validation prc-auc = 0.251148
Epoch 28
Validation prc-auc = 0.253665
Epoch 29
Loss = 5.7456e-01, PNorm = 53.1903, GNorm = 13.8229, lr_0 = 9.6376e-04
Validation prc-auc = 0.181142
Epoch 30
Validation prc-auc = 0.250617
Epoch 31
Validation prc-auc = 0.249318
Epoch 32
Validation prc-auc = 0.206701
Epoch 33
Validation prc-auc = 0.240685
Epoch 34
Loss = 7.8177e-01, PNorm = 53.2727, GNorm = 11.2677, lr_0 = 9.5552e-04
Validation prc-auc = 0.250141
Epoch 35
Validation prc-auc = 0.269462
Epoch 36
Validation prc-auc = 0.326094
Epoch 37
Validation prc-auc = 0.287985
Epoch 38
Validation prc-auc = 0.302464
Epoch 39
Loss = 6.3548e-01, PNorm = 53.3401, GNorm = 7.6217, lr_0 = 9.4735e-04
Validation prc-auc = 0.277079
Epoch 40
Validation prc-auc = 0.267702
Epoch 41
Validation prc-auc = 0.265028
Epoch 42
Validation prc-auc = 0.244299
Epoch 43
Validation prc-auc = 0.242533
Epoch 44
Loss = 4.4873e-01, PNorm = 53.3981, GNorm = 9.7782, lr_0 = 9.3925e-04
Validation prc-auc = 0.234483
Epoch 45
Validation prc-auc = 0.249997
Epoch 46
Validation prc-auc = 0.248799
Epoch 47
Validation prc-auc = 0.244510
Epoch 48
Validation prc-auc = 0.231671
Epoch 49
Loss = 5.5881e-01, PNorm = 53.4538, GNorm = 8.8299, lr_0 = 9.3122e-04
Validation prc-auc = 0.225901
Epoch 50
Validation prc-auc = 0.216239
Epoch 51
Validation prc-auc = 0.205974
Epoch 52
Validation prc-auc = 0.184170
Epoch 53
Validation prc-auc = 0.163642
Epoch 54
Loss = 5.0004e-01, PNorm = 53.5024, GNorm = 8.0282, lr_0 = 9.2326e-04
Validation prc-auc = 0.146339
Epoch 55
Validation prc-auc = 0.144351
Epoch 56
Validation prc-auc = 0.175013
Epoch 57
Validation prc-auc = 0.185019
Epoch 58
Validation prc-auc = 0.197155
Epoch 59
Loss = 4.5926e-01, PNorm = 53.5459, GNorm = 7.2445, lr_0 = 9.1537e-04
Validation prc-auc = 0.202952
Epoch 60
Validation prc-auc = 0.198051
Epoch 61
Validation prc-auc = 0.204835
Epoch 62
Validation prc-auc = 0.173036
Epoch 63
Validation prc-auc = 0.175617
Epoch 64
Loss = 4.4287e-01, PNorm = 53.5889, GNorm = 7.3023, lr_0 = 9.0754e-04
Validation prc-auc = 0.189060
Epoch 65
Validation prc-auc = 0.197501
Epoch 66
Validation prc-auc = 0.193249
Epoch 67
Validation prc-auc = 0.196901
Epoch 68
Validation prc-auc = 0.197672
Epoch 69
Loss = 5.0260e-01, PNorm = 53.6374, GNorm = 5.0370, lr_0 = 8.9978e-04
Validation prc-auc = 0.198491
Epoch 70
Validation prc-auc = 0.192322
Epoch 71
Validation prc-auc = 0.181574
Epoch 72
Validation prc-auc = 0.164999
Epoch 73
Validation prc-auc = 0.156510
Epoch 74
Loss = 4.3346e-01, PNorm = 53.6855, GNorm = 5.4761, lr_0 = 8.9209e-04
Validation prc-auc = 0.146578
Epoch 75
Validation prc-auc = 0.159799
Epoch 76
Validation prc-auc = 0.185404
Epoch 77
Validation prc-auc = 0.188311
Epoch 78
Validation prc-auc = 0.182602
Epoch 79
Loss = 4.7653e-01, PNorm = 53.7297, GNorm = 9.0466, lr_0 = 8.8447e-04
Validation prc-auc = 0.213915
Epoch 80
Validation prc-auc = 0.238261
Epoch 81
Validation prc-auc = 0.249394
Epoch 82
Validation prc-auc = 0.243147
Epoch 83
Validation prc-auc = 0.250261
Epoch 84
Loss = 3.7508e-01, PNorm = 53.7699, GNorm = 6.9744, lr_0 = 8.7691e-04
Validation prc-auc = 0.248383
Epoch 85
Validation prc-auc = 0.232019
Epoch 86
Validation prc-auc = 0.225861
Epoch 87
Validation prc-auc = 0.213398
Epoch 88
Validation prc-auc = 0.211883
Epoch 89
Loss = 4.2020e-01, PNorm = 53.8098, GNorm = 4.7665, lr_0 = 8.6941e-04
Validation prc-auc = 0.232746
Epoch 90
Validation prc-auc = 0.243948
Epoch 91
Validation prc-auc = 0.233963
Epoch 92
Validation prc-auc = 0.216292
Epoch 93
Validation prc-auc = 0.221188
Epoch 94
Loss = 4.1558e-01, PNorm = 53.8543, GNorm = 5.6294, lr_0 = 8.6198e-04
Validation prc-auc = 0.212104
Epoch 95
Validation prc-auc = 0.216344
Epoch 96
Validation prc-auc = 0.227081
Epoch 97
Validation prc-auc = 0.217818
Epoch 98
Validation prc-auc = 0.214759
Epoch 99
Loss = 6.2357e-01, PNorm = 53.8951, GNorm = 10.5951, lr_0 = 8.5461e-04
Validation prc-auc = 0.194788
Epoch 100
Validation prc-auc = 0.222337
Epoch 101
Validation prc-auc = 0.218041
Epoch 102
Validation prc-auc = 0.211265
Epoch 103
Validation prc-auc = 0.212440
Epoch 104
Loss = 3.3629e-01, PNorm = 53.9368, GNorm = 4.2758, lr_0 = 8.4730e-04
Validation prc-auc = 0.208195
Epoch 105
Validation prc-auc = 0.210513
Epoch 106
Validation prc-auc = 0.217914
Epoch 107
Validation prc-auc = 0.216521
Epoch 108
Validation prc-auc = 0.216572
Epoch 109
Loss = 3.0963e-01, PNorm = 53.9759, GNorm = 5.1259, lr_0 = 8.4006e-04
Validation prc-auc = 0.231905
Epoch 110
Validation prc-auc = 0.253883
Epoch 111
Validation prc-auc = 0.260139
Epoch 112
Validation prc-auc = 0.233319
Epoch 113
Validation prc-auc = 0.222413
Epoch 114
Loss = 3.7043e-01, PNorm = 54.0133, GNorm = 5.9028, lr_0 = 8.3288e-04
Validation prc-auc = 0.206226
Epoch 115
Validation prc-auc = 0.196711
Epoch 116
Validation prc-auc = 0.183709
Epoch 117
Validation prc-auc = 0.183128
Epoch 118
Validation prc-auc = 0.179212
Epoch 119
Loss = 3.9612e-01, PNorm = 54.0526, GNorm = 4.3813, lr_0 = 8.2576e-04
Validation prc-auc = 0.175385
Epoch 120
Validation prc-auc = 0.170694
Epoch 121
Validation prc-auc = 0.172160
Epoch 122
Validation prc-auc = 0.171204
Epoch 123
Validation prc-auc = 0.173844
Epoch 124
Loss = 5.2524e-01, PNorm = 54.0916, GNorm = 5.8419, lr_0 = 8.1870e-04
Validation prc-auc = 0.172067
Epoch 125
Validation prc-auc = 0.168856
Epoch 126
Validation prc-auc = 0.170413
Epoch 127
Validation prc-auc = 0.171963
Epoch 128
Validation prc-auc = 0.175481
Epoch 129
Loss = 2.7605e-01, PNorm = 54.1307, GNorm = 4.8508, lr_0 = 8.1170e-04
Validation prc-auc = 0.176585
Epoch 130
Validation prc-auc = 0.208653
Epoch 131
Validation prc-auc = 0.216471
Epoch 132
Validation prc-auc = 0.201587
Epoch 133
Validation prc-auc = 0.197037
Epoch 134
Loss = 3.5326e-01, PNorm = 54.1718, GNorm = 3.5791, lr_0 = 8.0476e-04
Validation prc-auc = 0.196342
Epoch 135
Validation prc-auc = 0.192205
Epoch 136
Validation prc-auc = 0.189714
Epoch 137
Validation prc-auc = 0.187460
Epoch 138
Validation prc-auc = 0.199723
Epoch 139
Loss = 2.2915e-01, PNorm = 54.2111, GNorm = 4.1264, lr_0 = 7.9788e-04
Validation prc-auc = 0.213318
Epoch 140
Validation prc-auc = 0.214687
Epoch 141
Validation prc-auc = 0.227306
Epoch 142
Validation prc-auc = 0.217321
Epoch 143
Validation prc-auc = 0.205233
Epoch 144
Loss = 2.9679e-01, PNorm = 54.2499, GNorm = 5.3787, lr_0 = 7.9106e-04
Validation prc-auc = 0.201884
Epoch 145
Validation prc-auc = 0.218633
Epoch 146
Validation prc-auc = 0.212064
Epoch 147
Validation prc-auc = 0.202632
Epoch 148
Validation prc-auc = 0.205225
Epoch 149
Loss = 3.1279e-01, PNorm = 54.2879, GNorm = 4.7134, lr_0 = 7.8430e-04
Validation prc-auc = 0.208860
Epoch 150
Validation prc-auc = 0.208963
Epoch 151
Validation prc-auc = 0.215380
Epoch 152
Validation prc-auc = 0.215696
Epoch 153
Validation prc-auc = 0.211616
Epoch 154
Loss = 3.3869e-01, PNorm = 54.3289, GNorm = 5.3656, lr_0 = 7.7759e-04
Validation prc-auc = 0.200670
Epoch 155
Validation prc-auc = 0.193448
Epoch 156
Validation prc-auc = 0.192460
Epoch 157
Validation prc-auc = 0.184813
Epoch 158
Validation prc-auc = 0.174522
Epoch 159
Loss = 4.3640e-01, PNorm = 54.3655, GNorm = 6.4352, lr_0 = 7.7095e-04
Validation prc-auc = 0.184161
Epoch 160
Validation prc-auc = 0.190803
Epoch 161
Validation prc-auc = 0.188320
Epoch 162
Validation prc-auc = 0.200219
Epoch 163
Validation prc-auc = 0.195175
Epoch 164
Loss = 3.2506e-01, PNorm = 54.3993, GNorm = 4.5173, lr_0 = 7.6436e-04
Validation prc-auc = 0.197451
Epoch 165
Validation prc-auc = 0.199614
Epoch 166
Validation prc-auc = 0.194971
Epoch 167
Validation prc-auc = 0.188813
Epoch 168
Validation prc-auc = 0.176707
Epoch 169
Loss = 2.5072e-01, PNorm = 54.4318, GNorm = 3.3108, lr_0 = 7.5782e-04
Validation prc-auc = 0.171972
Epoch 170
Validation prc-auc = 0.167120
Epoch 171
Validation prc-auc = 0.168006
Epoch 172
Validation prc-auc = 0.166628
Epoch 173
Validation prc-auc = 0.175721
Epoch 174
Loss = 3.2883e-01, PNorm = 54.4693, GNorm = 4.2560, lr_0 = 7.5134e-04
Validation prc-auc = 0.185015
Epoch 175
Validation prc-auc = 0.191479
Epoch 176
Validation prc-auc = 0.191905
Epoch 177
Validation prc-auc = 0.191637
Epoch 178
Validation prc-auc = 0.189702
Epoch 179
Loss = 2.9667e-01, PNorm = 54.5052, GNorm = 3.3155, lr_0 = 7.4492e-04
Validation prc-auc = 0.197904
Epoch 180
Validation prc-auc = 0.199572
Epoch 181
Validation prc-auc = 0.191985
Epoch 182
Validation prc-auc = 0.191507
Epoch 183
Validation prc-auc = 0.190100
Epoch 184
Loss = 3.2343e-01, PNorm = 54.5399, GNorm = 5.9215, lr_0 = 7.3855e-04
Validation prc-auc = 0.199041
Epoch 185
Validation prc-auc = 0.194668
Epoch 186
Validation prc-auc = 0.184191
Epoch 187
Validation prc-auc = 0.187647
Epoch 188
Validation prc-auc = 0.191816
Epoch 189
Loss = 3.2410e-01, PNorm = 54.5796, GNorm = 3.4294, lr_0 = 7.3224e-04
Validation prc-auc = 0.197338
Epoch 190
Validation prc-auc = 0.193186
Epoch 191
Validation prc-auc = 0.192363
Epoch 192
Validation prc-auc = 0.190869
Epoch 193
Validation prc-auc = 0.189933
Epoch 194
Loss = 2.6861e-01, PNorm = 54.6151, GNorm = 4.9301, lr_0 = 7.2598e-04
Validation prc-auc = 0.181219
Epoch 195
Validation prc-auc = 0.178498
Epoch 196
Validation prc-auc = 0.172667
Epoch 197
Validation prc-auc = 0.168277
Epoch 198
Validation prc-auc = 0.168600
Epoch 199
Loss = 3.4210e-01, PNorm = 54.6521, GNorm = 5.4795, lr_0 = 7.1977e-04
Validation prc-auc = 0.172488
Epoch 200
Validation prc-auc = 0.184283
Epoch 201
Validation prc-auc = 0.193373
Epoch 202
Validation prc-auc = 0.191481
Epoch 203
Validation prc-auc = 0.193071
Epoch 204
Loss = 2.6819e-01, PNorm = 54.6919, GNorm = 4.0277, lr_0 = 7.1362e-04
Validation prc-auc = 0.201055
Epoch 205
Validation prc-auc = 0.207112
Epoch 206
Validation prc-auc = 0.214331
Epoch 207
Validation prc-auc = 0.204616
Epoch 208
Validation prc-auc = 0.203219
Epoch 209
Loss = 3.4959e-01, PNorm = 54.7286, GNorm = 3.7093, lr_0 = 7.0752e-04
Validation prc-auc = 0.206008
Epoch 210
Validation prc-auc = 0.199087
Epoch 211
Validation prc-auc = 0.198123
Epoch 212
Validation prc-auc = 0.196586
Epoch 213
Validation prc-auc = 0.194490
Epoch 214
Loss = 3.2695e-01, PNorm = 54.7657, GNorm = 3.1289, lr_0 = 7.0147e-04
Validation prc-auc = 0.194559
Epoch 215
Validation prc-auc = 0.194962
Epoch 216
Validation prc-auc = 0.190625
Epoch 217
Validation prc-auc = 0.193530
Epoch 218
Validation prc-auc = 0.196085
Epoch 219
Loss = 1.8618e-01, PNorm = 54.8003, GNorm = 2.9967, lr_0 = 6.9548e-04
Validation prc-auc = 0.206969
Epoch 220
Validation prc-auc = 0.204131
Epoch 221
Validation prc-auc = 0.207606
Epoch 222
Validation prc-auc = 0.205579
Epoch 223
Validation prc-auc = 0.191035
Epoch 224
Loss = 2.6325e-01, PNorm = 54.8323, GNorm = 5.2297, lr_0 = 6.8953e-04
Validation prc-auc = 0.190593
Epoch 225
Validation prc-auc = 0.193823
Epoch 226
Validation prc-auc = 0.193994
Epoch 227
Validation prc-auc = 0.191976
Epoch 228
Validation prc-auc = 0.186611
Epoch 229
Loss = 2.3023e-01, PNorm = 54.8655, GNorm = 3.0631, lr_0 = 6.8364e-04
Validation prc-auc = 0.182843
Epoch 230
Validation prc-auc = 0.196909
Epoch 231
Validation prc-auc = 0.196330
Epoch 232
Validation prc-auc = 0.205862
Epoch 233
Validation prc-auc = 0.199848
Epoch 234
Loss = 2.8226e-01, PNorm = 54.9001, GNorm = 5.3460, lr_0 = 6.7779e-04
Validation prc-auc = 0.198414
Epoch 235
Validation prc-auc = 0.209252
Epoch 236
Validation prc-auc = 0.212026
Epoch 237
Validation prc-auc = 0.216118
Epoch 238
Validation prc-auc = 0.222925
Epoch 239
Loss = 2.2586e-01, PNorm = 54.9369, GNorm = 3.3413, lr_0 = 6.7200e-04
Validation prc-auc = 0.247125
Epoch 240
Validation prc-auc = 0.250016
Epoch 241
Validation prc-auc = 0.245412
Epoch 242
Validation prc-auc = 0.257525
Epoch 243
Validation prc-auc = 0.275534
Epoch 244
Loss = 2.1845e-01, PNorm = 54.9734, GNorm = 3.3175, lr_0 = 6.6625e-04
Validation prc-auc = 0.247319
Epoch 245
Validation prc-auc = 0.248692
Epoch 246
Validation prc-auc = 0.237253
Epoch 247
Validation prc-auc = 0.224780
Epoch 248
Validation prc-auc = 0.222415
Epoch 249
Loss = 2.1012e-01, PNorm = 55.0083, GNorm = 2.1220, lr_0 = 6.6056e-04
Validation prc-auc = 0.212737
Epoch 250
Validation prc-auc = 0.212698
Epoch 251
Validation prc-auc = 0.207736
Epoch 252
Validation prc-auc = 0.202494
Epoch 253
Validation prc-auc = 0.195546
Epoch 254
Loss = 1.6410e-01, PNorm = 55.0400, GNorm = 2.3492, lr_0 = 6.5491e-04
Validation prc-auc = 0.191488
Epoch 255
Validation prc-auc = 0.185661
Epoch 256
Validation prc-auc = 0.186366
Epoch 257
Validation prc-auc = 0.179013
Epoch 258
Validation prc-auc = 0.176239
Epoch 259
Loss = 3.7149e-01, PNorm = 55.0708, GNorm = 5.3474, lr_0 = 6.4931e-04
Validation prc-auc = 0.181509
Epoch 260
Validation prc-auc = 0.190781
Epoch 261
Validation prc-auc = 0.187268
Epoch 262
Validation prc-auc = 0.189886
Epoch 263
Validation prc-auc = 0.196537
Epoch 264
Loss = 2.8172e-01, PNorm = 55.1013, GNorm = 4.0309, lr_0 = 6.4376e-04
Validation prc-auc = 0.195550
Epoch 265
Validation prc-auc = 0.192093
Epoch 266
Validation prc-auc = 0.186079
Epoch 267
Validation prc-auc = 0.194934
Epoch 268
Validation prc-auc = 0.208245
Epoch 269
Loss = 2.9496e-01, PNorm = 55.1317, GNorm = 5.3444, lr_0 = 6.3826e-04
Validation prc-auc = 0.216886
Epoch 270
Validation prc-auc = 0.221330
Epoch 271
Validation prc-auc = 0.213479
Epoch 272
Validation prc-auc = 0.223610
Epoch 273
Validation prc-auc = 0.206455
Epoch 274
Loss = 1.6794e-01, PNorm = 55.1621, GNorm = 2.7139, lr_0 = 6.3280e-04
Validation prc-auc = 0.191346
Epoch 275
Validation prc-auc = 0.198606
Epoch 276
Validation prc-auc = 0.192210
Epoch 277
Validation prc-auc = 0.193069
Epoch 278
Validation prc-auc = 0.196018
Epoch 279
Loss = 3.5725e-01, PNorm = 55.1942, GNorm = 5.0578, lr_0 = 6.2739e-04
Validation prc-auc = 0.196121
Epoch 280
Validation prc-auc = 0.200248
Epoch 281
Validation prc-auc = 0.200470
Epoch 282
Validation prc-auc = 0.214868
Epoch 283
Validation prc-auc = 0.195966
Epoch 284
Loss = 3.6434e-01, PNorm = 55.2239, GNorm = 3.3001, lr_0 = 6.2203e-04
Validation prc-auc = 0.205560
Epoch 285
Validation prc-auc = 0.203336
Epoch 286
Validation prc-auc = 0.207733
Epoch 287
Validation prc-auc = 0.204222
Epoch 288
Validation prc-auc = 0.193295
Epoch 289
Loss = 2.2051e-01, PNorm = 55.2558, GNorm = 3.0226, lr_0 = 6.1671e-04
Validation prc-auc = 0.180473
Epoch 290
Validation prc-auc = 0.189195
Epoch 291
Validation prc-auc = 0.194394
Epoch 292
Validation prc-auc = 0.199938
Epoch 293
Validation prc-auc = 0.203000
Epoch 294
Loss = 2.5533e-01, PNorm = 55.2906, GNorm = 3.4803, lr_0 = 6.1144e-04
Validation prc-auc = 0.204240
Epoch 295
Validation prc-auc = 0.206754
Epoch 296
Validation prc-auc = 0.216430
Epoch 297
Validation prc-auc = 0.205853
Epoch 298
Validation prc-auc = 0.209429
Epoch 299
Loss = 1.8520e-01, PNorm = 55.3226, GNorm = 2.7442, lr_0 = 6.0621e-04
Validation prc-auc = 0.215019
Model 0 best validation prc-auc = 0.366667 on epoch 7
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.628191
Ensemble test prc-auc = 0.628191
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.4, inplace=False)
    (1): Linear(in_features=300, out_features=2200, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.4, inplace=False)
    (4): Linear(in_features=2200, out_features=2200, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.4, inplace=False)
    (7): Linear(in_features=2200, out_features=1, bias=True)
  )
)
Number of parameters = 5,506,601
Moving model to cuda
Epoch 0
Validation prc-auc = 0.108809
Epoch 1
Validation prc-auc = 0.147295
Epoch 2
Validation prc-auc = 0.171365
Epoch 3
Validation prc-auc = 0.229258
Epoch 4
Loss = 2.4772e+00, PNorm = 52.2815, GNorm = 45.9155, lr_0 = 6.5000e-04
Validation prc-auc = 0.236580
Epoch 5
Validation prc-auc = 0.294438
Epoch 6
Validation prc-auc = 0.380192
Epoch 7
Validation prc-auc = 0.357556
Epoch 8
Validation prc-auc = 0.274859
Epoch 9
Loss = 1.8920e+00, PNorm = 52.4836, GNorm = 22.3790, lr_0 = 9.9743e-04
Validation prc-auc = 0.281583
Epoch 10
Validation prc-auc = 0.256265
Epoch 11
Validation prc-auc = 0.255457
Epoch 12
Validation prc-auc = 0.214134
Epoch 13
Validation prc-auc = 0.229508
Epoch 14
Loss = 1.0272e+00, PNorm = 52.7316, GNorm = 18.6719, lr_0 = 9.8890e-04
Validation prc-auc = 0.255776
Epoch 15
Validation prc-auc = 0.249331
Epoch 16
Validation prc-auc = 0.210025
Epoch 17
Validation prc-auc = 0.249188
Epoch 18
Validation prc-auc = 0.280888
Epoch 19
Loss = 1.8908e+00, PNorm = 52.9176, GNorm = 26.7631, lr_0 = 9.8045e-04
Validation prc-auc = 0.261010
Epoch 20
Validation prc-auc = 0.228563
Epoch 21
Validation prc-auc = 0.256411
Epoch 22
Validation prc-auc = 0.252696
Epoch 23
Validation prc-auc = 0.249778
Epoch 24
Loss = 7.9970e-01, PNorm = 53.0568, GNorm = 15.8975, lr_0 = 9.7207e-04
Validation prc-auc = 0.250111
Epoch 25
Validation prc-auc = 0.221514
Epoch 26
Validation prc-auc = 0.214924
Epoch 27
Validation prc-auc = 0.207536
Epoch 28
Validation prc-auc = 0.213826
Epoch 29
Loss = 7.5547e-01, PNorm = 53.1598, GNorm = 15.6392, lr_0 = 9.6376e-04
Validation prc-auc = 0.213324
Epoch 30
Validation prc-auc = 0.175605
Epoch 31
Validation prc-auc = 0.193943
Epoch 32
Validation prc-auc = 0.239211
Epoch 33
Validation prc-auc = 0.239429
Epoch 34
Loss = 6.1120e-01, PNorm = 53.2422, GNorm = 17.3807, lr_0 = 9.5552e-04
Validation prc-auc = 0.215992
Epoch 35
Validation prc-auc = 0.267384
Epoch 36
Validation prc-auc = 0.265618
Epoch 37
Validation prc-auc = 0.234111
Epoch 38
Validation prc-auc = 0.275536
Epoch 39
Loss = 7.3895e-01, PNorm = 53.3148, GNorm = 17.7168, lr_0 = 9.4735e-04
Validation prc-auc = 0.231557
Epoch 40
Validation prc-auc = 0.232184
Epoch 41
Validation prc-auc = 0.229406
Epoch 42
Validation prc-auc = 0.296832
Epoch 43
Validation prc-auc = 0.348124
Epoch 44
Loss = 4.9158e-01, PNorm = 53.3801, GNorm = 10.5582, lr_0 = 9.3925e-04
Validation prc-auc = 0.375381
Epoch 45
Validation prc-auc = 0.310043
Epoch 46
Validation prc-auc = 0.315527
Epoch 47
Validation prc-auc = 0.338398
Epoch 48
Validation prc-auc = 0.352244
Epoch 49
Loss = 3.6345e-01, PNorm = 53.4374, GNorm = 6.5416, lr_0 = 9.3122e-04
Validation prc-auc = 0.320123
Epoch 50
Validation prc-auc = 0.325403
Epoch 51
Validation prc-auc = 0.259163
Epoch 52
Validation prc-auc = 0.250259
Epoch 53
Validation prc-auc = 0.232303
Epoch 54
Loss = 5.0519e-01, PNorm = 53.4878, GNorm = 7.5386, lr_0 = 9.2326e-04
Validation prc-auc = 0.205858
Epoch 55
Validation prc-auc = 0.213768
Epoch 56
Validation prc-auc = 0.227690
Epoch 57
Validation prc-auc = 0.200950
Epoch 58
Validation prc-auc = 0.204554
Epoch 59
Loss = 6.0566e-01, PNorm = 53.5319, GNorm = 11.2757, lr_0 = 9.1537e-04
Validation prc-auc = 0.201488
Epoch 60
Validation prc-auc = 0.199601
Epoch 61
Validation prc-auc = 0.185445
Epoch 62
Validation prc-auc = 0.190866
Epoch 63
Validation prc-auc = 0.189633
Epoch 64
Loss = 5.6880e-01, PNorm = 53.5737, GNorm = 10.0581, lr_0 = 9.0754e-04
Validation prc-auc = 0.208748
Epoch 65
Validation prc-auc = 0.211021
Epoch 66
Validation prc-auc = 0.206942
Epoch 67
Validation prc-auc = 0.226000
Epoch 68
Validation prc-auc = 0.233581
Epoch 69
Loss = 4.8925e-01, PNorm = 53.6133, GNorm = 10.9482, lr_0 = 8.9978e-04
Validation prc-auc = 0.234468
Epoch 70
Validation prc-auc = 0.266759
Epoch 71
Validation prc-auc = 0.274620
Epoch 72
Validation prc-auc = 0.228665
Epoch 73
Validation prc-auc = 0.233266
Epoch 74
Loss = 4.4168e-01, PNorm = 53.6503, GNorm = 6.2376, lr_0 = 8.9209e-04
Validation prc-auc = 0.254758
Epoch 75
Validation prc-auc = 0.231883
Epoch 76
Validation prc-auc = 0.173426
Epoch 77
Validation prc-auc = 0.163908
Epoch 78
Validation prc-auc = 0.196100
Epoch 79
Loss = 3.7490e-01, PNorm = 53.6896, GNorm = 5.1093, lr_0 = 8.8447e-04
Validation prc-auc = 0.159383
Epoch 80
Validation prc-auc = 0.175408
Epoch 81
Validation prc-auc = 0.216982
Epoch 82
Validation prc-auc = 0.226007
Epoch 83
Validation prc-auc = 0.256950
Epoch 84
Loss = 4.4597e-01, PNorm = 53.7313, GNorm = 6.0574, lr_0 = 8.7691e-04
Validation prc-auc = 0.253186
Epoch 85
Validation prc-auc = 0.261607
Epoch 86
Validation prc-auc = 0.261163
Epoch 87
Validation prc-auc = 0.226418
Epoch 88
Validation prc-auc = 0.204766
Epoch 89
Loss = 3.8087e-01, PNorm = 53.7702, GNorm = 5.6416, lr_0 = 8.6941e-04
Validation prc-auc = 0.202053
Epoch 90
Validation prc-auc = 0.194627
Epoch 91
Validation prc-auc = 0.190883
Epoch 92
Validation prc-auc = 0.185686
Epoch 93
Validation prc-auc = 0.182475
Epoch 94
Loss = 3.5942e-01, PNorm = 53.8085, GNorm = 5.0172, lr_0 = 8.6198e-04
Validation prc-auc = 0.188972
Epoch 95
Validation prc-auc = 0.178481
Epoch 96
Validation prc-auc = 0.171342
Epoch 97
Validation prc-auc = 0.174258
Epoch 98
Validation prc-auc = 0.169348
Epoch 99
Loss = 4.0002e-01, PNorm = 53.8469, GNorm = 5.7082, lr_0 = 8.5461e-04
Validation prc-auc = 0.186818
Epoch 100
Validation prc-auc = 0.192498
Epoch 101
Validation prc-auc = 0.204506
Epoch 102
Validation prc-auc = 0.226694
Epoch 103
Validation prc-auc = 0.249753
Epoch 104
Loss = 4.5272e-01, PNorm = 53.8856, GNorm = 5.7880, lr_0 = 8.4730e-04
Validation prc-auc = 0.257165
Epoch 105
Validation prc-auc = 0.281630
Epoch 106
Validation prc-auc = 0.248781
Epoch 107
Validation prc-auc = 0.246400
Epoch 108
Validation prc-auc = 0.224445
Epoch 109
Loss = 2.7545e-01, PNorm = 53.9233, GNorm = 3.9170, lr_0 = 8.4006e-04
Validation prc-auc = 0.223633
Epoch 110
Validation prc-auc = 0.207339
Epoch 111
Validation prc-auc = 0.196442
Epoch 112
Validation prc-auc = 0.187750
Epoch 113
Validation prc-auc = 0.182081
Epoch 114
Loss = 4.5064e-01, PNorm = 53.9598, GNorm = 5.7052, lr_0 = 8.3288e-04
Validation prc-auc = 0.165416
Epoch 115
Validation prc-auc = 0.161072
Epoch 116
Validation prc-auc = 0.165045
Epoch 117
Validation prc-auc = 0.174806
Epoch 118
Validation prc-auc = 0.164388
Epoch 119
Loss = 3.9304e-01, PNorm = 53.9950, GNorm = 8.0169, lr_0 = 8.2576e-04
Validation prc-auc = 0.173883
Epoch 120
Validation prc-auc = 0.189057
Epoch 121
Validation prc-auc = 0.184312
Epoch 122
Validation prc-auc = 0.180614
Epoch 123
Validation prc-auc = 0.175821
Epoch 124
Loss = 5.2897e-01, PNorm = 54.0305, GNorm = 6.8010, lr_0 = 8.1870e-04
Validation prc-auc = 0.183729
Epoch 125
Validation prc-auc = 0.184490
Epoch 126
Validation prc-auc = 0.186242
Epoch 127
Validation prc-auc = 0.184121
Epoch 128
Validation prc-auc = 0.204593
Epoch 129
Loss = 2.3906e-01, PNorm = 54.0702, GNorm = 3.8240, lr_0 = 8.1170e-04
Validation prc-auc = 0.218116
Epoch 130
Validation prc-auc = 0.239558
Epoch 131
Validation prc-auc = 0.253290
Epoch 132
Validation prc-auc = 0.242001
Epoch 133
Validation prc-auc = 0.278309
Epoch 134
Loss = 4.0726e-01, PNorm = 54.1099, GNorm = 5.0110, lr_0 = 8.0476e-04
Validation prc-auc = 0.267537
Epoch 135
Validation prc-auc = 0.278279
Epoch 136
Validation prc-auc = 0.258451
Epoch 137
Validation prc-auc = 0.263013
Epoch 138
Validation prc-auc = 0.272009
Epoch 139
Loss = 3.7757e-01, PNorm = 54.1516, GNorm = 4.3756, lr_0 = 7.9788e-04
Validation prc-auc = 0.242536
Epoch 140
Validation prc-auc = 0.230725
Epoch 141
Validation prc-auc = 0.183358
Epoch 142
Validation prc-auc = 0.189140
Epoch 143
Validation prc-auc = 0.195959
Epoch 144
Loss = 3.3045e-01, PNorm = 54.1900, GNorm = 2.5940, lr_0 = 7.9106e-04
Validation prc-auc = 0.199136
Epoch 145
Validation prc-auc = 0.226154
Epoch 146
Validation prc-auc = 0.230395
Epoch 147
Validation prc-auc = 0.214916
Epoch 148
Validation prc-auc = 0.209638
Epoch 149
Loss = 3.1666e-01, PNorm = 54.2243, GNorm = 3.8425, lr_0 = 7.8430e-04
Validation prc-auc = 0.179870
Epoch 150
Validation prc-auc = 0.173509
Epoch 151
Validation prc-auc = 0.166391
Epoch 152
Validation prc-auc = 0.151716
Epoch 153
Validation prc-auc = 0.153163
Epoch 154
Loss = 3.0510e-01, PNorm = 54.2575, GNorm = 6.1530, lr_0 = 7.7759e-04
Validation prc-auc = 0.163610
Epoch 155
Validation prc-auc = 0.165210
Epoch 156
Validation prc-auc = 0.167771
Epoch 157
Validation prc-auc = 0.164110
Epoch 158
Validation prc-auc = 0.161437
Epoch 159
Loss = 2.8709e-01, PNorm = 54.2936, GNorm = 4.1692, lr_0 = 7.7095e-04
Validation prc-auc = 0.173154
Epoch 160
Validation prc-auc = 0.168412
Epoch 161
Validation prc-auc = 0.154801
Epoch 162
Validation prc-auc = 0.153531
Epoch 163
Validation prc-auc = 0.170300
Epoch 164
Loss = 3.5311e-01, PNorm = 54.3303, GNorm = 6.3291, lr_0 = 7.6436e-04
Validation prc-auc = 0.192499
Epoch 165
Validation prc-auc = 0.221264
Epoch 166
Validation prc-auc = 0.229949
Epoch 167
Validation prc-auc = 0.229164
Epoch 168
Validation prc-auc = 0.239505
Epoch 169
Loss = 3.2593e-01, PNorm = 54.3655, GNorm = 6.7463, lr_0 = 7.5782e-04
Validation prc-auc = 0.239864
Epoch 170
Validation prc-auc = 0.253981
Epoch 171
Validation prc-auc = 0.235087
Epoch 172
Validation prc-auc = 0.222968
Epoch 173
Validation prc-auc = 0.201659
Epoch 174
Loss = 3.8123e-01, PNorm = 54.3998, GNorm = 3.8339, lr_0 = 7.5134e-04
Validation prc-auc = 0.197646
Epoch 175
Validation prc-auc = 0.190913
Epoch 176
Validation prc-auc = 0.191509
Epoch 177
Validation prc-auc = 0.180758
Epoch 178
Validation prc-auc = 0.185955
Epoch 179
Loss = 3.3075e-01, PNorm = 54.4404, GNorm = 4.4698, lr_0 = 7.4492e-04
Validation prc-auc = 0.198110
Epoch 180
Validation prc-auc = 0.214331
Epoch 181
Validation prc-auc = 0.202619
Epoch 182
Validation prc-auc = 0.206941
Epoch 183
Validation prc-auc = 0.222120
Epoch 184
Loss = 3.1659e-01, PNorm = 54.4804, GNorm = 4.8918, lr_0 = 7.3855e-04
Validation prc-auc = 0.234416
Epoch 185
Validation prc-auc = 0.237340
Epoch 186
Validation prc-auc = 0.247243
Epoch 187
Validation prc-auc = 0.240836
Epoch 188
Validation prc-auc = 0.234397
Epoch 189
Loss = 2.4471e-01, PNorm = 54.5185, GNorm = 3.6081, lr_0 = 7.3224e-04
Validation prc-auc = 0.238034
Epoch 190
Validation prc-auc = 0.235680
Epoch 191
Validation prc-auc = 0.224588
Epoch 192
Validation prc-auc = 0.223348
Epoch 193
Validation prc-auc = 0.223862
Epoch 194
Loss = 3.2090e-01, PNorm = 54.5515, GNorm = 4.1489, lr_0 = 7.2598e-04
Validation prc-auc = 0.217836
Epoch 195
Validation prc-auc = 0.228479
Epoch 196
Validation prc-auc = 0.233633
Epoch 197
Validation prc-auc = 0.233730
Epoch 198
Validation prc-auc = 0.216079
Epoch 199
Loss = 2.5078e-01, PNorm = 54.5816, GNorm = 4.5793, lr_0 = 7.1977e-04
Validation prc-auc = 0.208315
Epoch 200
Validation prc-auc = 0.206575
Epoch 201
Validation prc-auc = 0.203398
Epoch 202
Validation prc-auc = 0.191622
Epoch 203
Validation prc-auc = 0.187358
Epoch 204
Loss = 3.0888e-01, PNorm = 54.6143, GNorm = 4.5203, lr_0 = 7.1362e-04
Validation prc-auc = 0.179669
Epoch 205
Validation prc-auc = 0.173828
Epoch 206
Validation prc-auc = 0.166796
Epoch 207
Validation prc-auc = 0.169482
Epoch 208
Validation prc-auc = 0.167021
Epoch 209
Loss = 2.8503e-01, PNorm = 54.6470, GNorm = 4.0161, lr_0 = 7.0752e-04
Validation prc-auc = 0.191446
Epoch 210
Validation prc-auc = 0.197728
Epoch 211
Validation prc-auc = 0.205375
Epoch 212
Validation prc-auc = 0.201231
Epoch 213
Validation prc-auc = 0.197020
Epoch 214
Loss = 2.5444e-01, PNorm = 54.6800, GNorm = 4.8231, lr_0 = 7.0147e-04
Validation prc-auc = 0.190281
Epoch 215
Validation prc-auc = 0.195688
Epoch 216
Validation prc-auc = 0.193246
Epoch 217
Validation prc-auc = 0.193965
Epoch 218
Validation prc-auc = 0.203606
Epoch 219
Loss = 2.3111e-01, PNorm = 54.7097, GNorm = 3.6532, lr_0 = 6.9548e-04
Validation prc-auc = 0.198669
Epoch 220
Validation prc-auc = 0.214789
Epoch 221
Validation prc-auc = 0.230791
Epoch 222
Validation prc-auc = 0.237201
Epoch 223
Validation prc-auc = 0.237233
Epoch 224
Loss = 2.9783e-01, PNorm = 54.7408, GNorm = 3.1162, lr_0 = 6.8953e-04
Validation prc-auc = 0.248690
Epoch 225
Validation prc-auc = 0.250978
Epoch 226
Validation prc-auc = 0.249530
Epoch 227
Validation prc-auc = 0.232463
Epoch 228
Validation prc-auc = 0.238386
Epoch 229
Loss = 4.2301e-01, PNorm = 54.7715, GNorm = 5.7375, lr_0 = 6.8364e-04
Validation prc-auc = 0.247158
Epoch 230
Validation prc-auc = 0.225674
Epoch 231
Validation prc-auc = 0.221559
Epoch 232
Validation prc-auc = 0.218141
Epoch 233
Validation prc-auc = 0.199377
Epoch 234
Loss = 3.2074e-01, PNorm = 54.8013, GNorm = 6.4685, lr_0 = 6.7779e-04
Validation prc-auc = 0.181448
Epoch 235
Validation prc-auc = 0.180562
Epoch 236
Validation prc-auc = 0.192717
Epoch 237
Validation prc-auc = 0.215150
Epoch 238
Validation prc-auc = 0.217929
Epoch 239
Loss = 2.1566e-01, PNorm = 54.8341, GNorm = 3.5893, lr_0 = 6.7200e-04
Validation prc-auc = 0.220253
Epoch 240
Validation prc-auc = 0.226894
Epoch 241
Validation prc-auc = 0.226349
Epoch 242
Validation prc-auc = 0.226954
Epoch 243
Validation prc-auc = 0.226925
Epoch 244
Loss = 2.2434e-01, PNorm = 54.8638, GNorm = 2.3771, lr_0 = 6.6625e-04
Validation prc-auc = 0.221828
Epoch 245
Validation prc-auc = 0.215703
Epoch 246
Validation prc-auc = 0.233031
Epoch 247
Validation prc-auc = 0.251446
Epoch 248
Validation prc-auc = 0.250514
Epoch 249
Loss = 2.1171e-01, PNorm = 54.8921, GNorm = 3.9948, lr_0 = 6.6056e-04
Validation prc-auc = 0.235766
Epoch 250
Validation prc-auc = 0.231129
Epoch 251
Validation prc-auc = 0.233053
Epoch 252
Validation prc-auc = 0.228920
Epoch 253
Validation prc-auc = 0.227164
Epoch 254
Loss = 3.3485e-01, PNorm = 54.9209, GNorm = 4.4238, lr_0 = 6.5491e-04
Validation prc-auc = 0.213617
Epoch 255
Validation prc-auc = 0.201495
Epoch 256
Validation prc-auc = 0.188021
Epoch 257
Validation prc-auc = 0.188139
Epoch 258
Validation prc-auc = 0.193381
Epoch 259
Loss = 1.5946e-01, PNorm = 54.9551, GNorm = 2.7332, lr_0 = 6.4931e-04
Validation prc-auc = 0.207644
Epoch 260
Validation prc-auc = 0.199807
Epoch 261
Validation prc-auc = 0.200560
Epoch 262
Validation prc-auc = 0.207697
Epoch 263
Validation prc-auc = 0.207959
Epoch 264
Loss = 2.3981e-01, PNorm = 54.9882, GNorm = 2.9291, lr_0 = 6.4376e-04
Validation prc-auc = 0.194886
Epoch 265
Validation prc-auc = 0.194735
Epoch 266
Validation prc-auc = 0.197847
Epoch 267
Validation prc-auc = 0.198378
Epoch 268
Validation prc-auc = 0.203887
Epoch 269
Loss = 2.6177e-01, PNorm = 55.0170, GNorm = 4.1633, lr_0 = 6.3826e-04
Validation prc-auc = 0.203260
Epoch 270
Validation prc-auc = 0.210610
Epoch 271
Validation prc-auc = 0.210522
Epoch 272
Validation prc-auc = 0.206141
Epoch 273
Validation prc-auc = 0.199344
Epoch 274
Loss = 2.7270e-01, PNorm = 55.0456, GNorm = 2.6592, lr_0 = 6.3280e-04
Validation prc-auc = 0.192283
Epoch 275
Validation prc-auc = 0.196482
Epoch 276
Validation prc-auc = 0.206374
Epoch 277
Validation prc-auc = 0.201970
Epoch 278
Validation prc-auc = 0.201448
Epoch 279
Loss = 2.8071e-01, PNorm = 55.0761, GNorm = 2.8411, lr_0 = 6.2739e-04
Validation prc-auc = 0.206199
Epoch 280
Validation prc-auc = 0.217506
Epoch 281
Validation prc-auc = 0.212476
Epoch 282
Validation prc-auc = 0.210972
Epoch 283
Validation prc-auc = 0.229699
Epoch 284
Loss = 2.9928e-01, PNorm = 55.1058, GNorm = 3.6067, lr_0 = 6.2203e-04
Validation prc-auc = 0.246756
Epoch 285
Validation prc-auc = 0.247807
Epoch 286
Validation prc-auc = 0.237309
Epoch 287
Validation prc-auc = 0.246170
Epoch 288
Validation prc-auc = 0.222653
Epoch 289
Loss = 2.6349e-01, PNorm = 55.1344, GNorm = 5.2365, lr_0 = 6.1671e-04
Validation prc-auc = 0.214082
Epoch 290
Validation prc-auc = 0.207035
Epoch 291
Validation prc-auc = 0.202591
Epoch 292
Validation prc-auc = 0.208746
Epoch 293
Validation prc-auc = 0.193580
Epoch 294
Loss = 1.8941e-01, PNorm = 55.1645, GNorm = 3.9962, lr_0 = 6.1144e-04
Validation prc-auc = 0.190480
Epoch 295
Validation prc-auc = 0.181149
Epoch 296
Validation prc-auc = 0.182711
Epoch 297
Validation prc-auc = 0.184315
Epoch 298
Validation prc-auc = 0.180550
Epoch 299
Loss = 1.9764e-01, PNorm = 55.1922, GNorm = 3.2690, lr_0 = 6.0621e-04
Validation prc-auc = 0.182367
Model 0 best validation prc-auc = 0.380192 on epoch 6
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.463059
Ensemble test prc-auc = 0.463059
10-fold cross validation
	Seed 0 ==> test prc-auc = 0.508692
	Seed 1 ==> test prc-auc = 0.204418
	Seed 2 ==> test prc-auc = 0.254006
	Seed 3 ==> test prc-auc = 0.397366
	Seed 4 ==> test prc-auc = 0.334122
	Seed 5 ==> test prc-auc = 0.269177
	Seed 6 ==> test prc-auc = 0.253608
	Seed 7 ==> test prc-auc = 0.344709
	Seed 8 ==> test prc-auc = 0.628191
	Seed 9 ==> test prc-auc = 0.463059
Overall test prc-auc = 0.365735 +/- 0.127136
Elapsed time = 0:03:27
